19090
 OpenBabel05082101102D

 55 58  0  0  1  0  0  0  0  0999 V2000
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  6  0  0  0
  8  1  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19090

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
717

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgIABIAAQAAQAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-17-oxidanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VXIMPSPISRVBPZ-NWUMPJBXSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
342.219495

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H30O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.219495

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
8  1  6
11  20  5
4  14  5
5  26  6
6  27  5
7  28  6

$$$$
