5770
 OpenBabel05082101102D

 84 89  0  0  1  0  0  0  0  0999 V2000
   10.9540   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7071    1.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3102    1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031   -2.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9356   -0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152    2.1163    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1621    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9668    0.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2526    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891   -0.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6372    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3746   -0.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9679    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0198    0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3114   -0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6440    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2904   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9566   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9368   -2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282    1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    0.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6444    0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5673   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8022    3.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8001   -2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5372   -2.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984   -1.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4712    1.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    2.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5865    2.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8037    2.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4745   -2.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
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  4 25  2  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
5770

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1000

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,15<I>S</I>,17<I>R</I>,18<I>R</I>,19<I>S</I>,20<I>S</I>)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QEVHRUUCFGRFIF-MDEJGZGSSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
608.273381

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H40N2O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
608.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.273381

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <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>
19  1  6
11  21  8
11  27  8
12  45  6
13  46  6
15  25  5
16  50  5
20  2  5
21  23  8
23  26  8
26  27  8
26  29  8
27  31  8
29  32  8
31  33  8
32  33  8
35  36  8
35  37  8
36  39  8
37  38  8
38  41  8
39  41  8

$$$$
