122172942
 OpenBabel05082101102D

152159  0  0  1  0  0  0  0  0999 V2000
    9.4134   -3.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -6.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814   -0.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -3.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -0.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -6.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -9.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775   -5.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814   -8.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -0.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4513    0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    8.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    8.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    8.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114    3.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    2.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -2.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1455   -5.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7813    1.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2795   -5.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -4.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6814    0.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4134   -8.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2795   -2.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0115   -5.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5474   -1.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2795   -7.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2795   -8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -4.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5474   -8.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2795   -1.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -7.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9115    0.5251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7053    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -9.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814   -6.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4374    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5771    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412    3.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    8.6258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0570    2.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    7.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    7.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    8.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    8.6258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5651    5.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3652    5.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    2.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    3.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765   -2.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6086   -5.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -4.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674   -5.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -2.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8164   -1.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   -4.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8164   -7.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   -8.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -7.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -7.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    2.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813    1.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -6.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   -9.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8164   -9.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -8.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1875   -4.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4145   -3.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -2.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555   -1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824   -0.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -5.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -6.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714   -7.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734    3.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474   -9.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824   -2.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4145   -5.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    6.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    6.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -8.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    6.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    6.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    8.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    8.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    5.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    9.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   10.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    9.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2991    1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    9.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    9.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   10.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    9.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409    5.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7744    5.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    3.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    4.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    9.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7530    3.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    2.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 30  1  0  0  0  0
  4 38  1  0  0  0  0
  5 35  1  0  0  0  0
  5 40  1  0  0  0  0
  6 36  1  0  0  0  0
  6 42  1  0  0  0  0
  7113  1  0  0  0  0
  8114  1  0  0  0  0
  9115  1  0  0  0  0
 10119  1  0  0  0  0
 11 73  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 45  2  0  0  0  0
 15 69  1  0  0  0  0
 16 62  1  0  0  0  0
 16 66  1  0  0  0  0
 17 53  1  0  0  0  0
 17137  1  0  0  0  0
 18 51  2  0  0  0  0
 19138  1  0  0  0  0
 20142  1  0  0  0  0
 21149  1  0  0  0  0
 22150  1  0  0  0  0
 23 68  1  0  0  0  0
 23151  1  0  0  0  0
 24152  1  0  0  0  0
 25  1  1  0  0  0  0
 25 29  1  0  0  0  0
 25 33  1  0  0  0  0
 25 77  1  6  0  0  0
 26  2  1  0  0  0  0
 26 28  1  0  0  0  0
 26 34  1  0  0  0  0
 26 78  1  6  0  0  0
 27 31  1  0  0  0  0
 27 41  1  0  0  0  0
 27 43  1  0  0  0  0
 27 79  1  6  0  0  0
 28 30  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 35  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30  1  1  0  0  0  0
 30 84  1  6  0  0  0
 31  3  1  0  0  0  0
 31 45  1  0  0  0  0
 31 85  1  1  0  0  0
 32  7  1  1  0  0  0
 32 37  1  0  0  0  0
 32 39  1  0  0  0  0
 32 47  1  0  0  0  0
 33  8  1  0  0  0  0
 33 40  1  0  0  0  0
 33 86  1  1  0  0  0
 34  9  1  0  0  0  0
 34 38  1  0  0  0  0
 34 87  1  1  0  0  0
 35  3  1  0  0  0  0
 35 88  1  6  0  0  0
 36  2  1  0  0  0  0
 36 37  1  0  0  0  0
 36 89  1  1  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 48  1  0  0  0  0
 38 92  1  6  0  0  0
 39 10  1  0  0  0  0
 39 42  1  0  0  0  0
 39 93  1  1  0  0  0
 40 49  1  0  0  0  0
 40 94  1  6  0  0  0
 41 44  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 50  1  0  0  0  0
 42 97  1  1  0  0  0
 43 11  1  0  0  0  0
 43 51  1  0  0  0  0
 43 98  1  6  0  0  0
 44 46  2  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 53  1  0  0  0  0
 47 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
 49105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 50108  1  0  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 51 61  1  0  0  0  0
 52 55  2  0  0  0  0
 52111  1  0  0  0  0
 53 56  2  0  0  0  0
 54 12  1  0  0  0  0
 54 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54112  1  1  0  0  0
 55 56  1  0  0  0  0
 55 67  1  0  0  0  0
 56 68  1  0  0  0  0
 57 19  1  0  0  0  0
 57 60  1  0  0  0  0
 57116  1  6  0  0  0
 58 59  1  0  0  0  0
 58117  1  0  0  0  0
 58118  1  0  0  0  0
 59 15  1  0  0  0  0
 59120  1  6  0  0  0
 60 72  1  0  0  0  0
 60121  1  1  0  0  0
 61 20  1  0  0  0  0
 61 71  1  0  0  0  0
 61122  1  6  0  0  0
 62 12  1  0  0  0  0
 62 63  1  0  0  0  0
 62123  1  6  0  0  0
 63 64  1  0  0  0  0
 63124  1  0  0  0  0
 63125  1  0  0  0  0
 64 21  1  0  0  0  0
 64 65  1  0  0  0  0
 64126  1  1  0  0  0
 65 22  1  0  0  0  0
 65 66  1  0  0  0  0
 65127  1  6  0  0  0
 66 74  1  0  0  0  0
 66128  1  1  0  0  0
 67 69  2  0  0  0  0
 67129  1  0  0  0  0
 68 70  2  0  0  0  0
 69 70  1  0  0  0  0
 70 75  1  0  0  0  0
 71 24  1  0  0  0  0
 71 76  1  0  0  0  0
 71130  1  6  0  0  0
 72131  1  0  0  0  0
 72132  1  0  0  0  0
 72133  1  0  0  0  0
 73134  1  0  0  0  0
 73135  1  0  0  0  0
 73136  1  0  0  0  0
 74139  1  0  0  0  0
 74140  1  0  0  0  0
 74141  1  0  0  0  0
 75143  1  0  0  0  0
 75144  1  0  0  0  0
 75145  1  0  0  0  0
 76146  1  0  0  0  0
 76147  1  0  0  0  0
 76148  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122172942

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1940

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNEiQAAAAADBUAAAGgAACAAADVSwmAMyDsAABgCIAqBSAAICCAAkIAAAiAFGCMgdNzaGNR6ieWCl4BUPuQfK7vzu4AADCAAYAADAAAYQADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-6-[(2S,4S,5S,6S)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-[[(2R,4S,5S,6S)-4-[[(2R,4S,5S,6S)-4-[[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[[(2S,4S,5S,6S)-4-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2<I>H</I>-anthracen-1-one

>  <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4S,5S,6S)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5R,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-[(1R,3R,4S)-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-7-methyl-6-[(2S,4S,5S,6S)-6-methyl-4-[(2S,4S,5R,6S)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-8,9-bis(oxidanyl)-3,4-dihydro-2H-anthracen-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-2-keto-1-methoxy-pentyl]-6-[(2S,4S,5S,6S)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33-,34-,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51+,52+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CFCUWKMKBJTWLW-ZUZMCERRSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
1084.472653

>  <PUBCHEM_MOLECULAR_FORMULA>
C52H76O24

>  <PUBCHEM_MOLECULAR_WEIGHT>
1085.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@H](O[C@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@@H]([C@H](C5)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)O[C@@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@@]([C@@H]([C@@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
358

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1084.472653

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
76

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
25

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
25  1  5
30  1  5
39  10  6
43  11  5
54  12  6
62  12  5
59  15  5
57  19  5
26  2  5
36  2  6
61  20  5
64  21  6
65  22  5
71  24  5
27  79  6
31  3  6
35  3  5
38  48  5
40  49  5
42  50  6
44  46  8
44  52  8
46  53  8
52  55  8
53  56  8
55  56  8
55  67  8
56  68  8
60  72  6
66  74  6
67  69  8
68  70  8
69  70  8
32  7  5
33  8  6
34  9  6

$$$$
