101316799
  -OEChem-09292208522D

 75 79  0     1  0  0  0  0  0999 V2000
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    7.7056   -3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3307   -0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  1  0  0  0
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 13  3  1  1  0  0  0
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 12  4  1  6  0  0  0
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 27  6  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101316799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAAD1SgmAIyCIAABgCIAqDSCAICAAAgAAAIiAFAAMgJNDKAMRCCcAAlwAAJqYfK7PzPgAAAAAAAAADCAAYQADCAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,8<I>S</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>,17<I>R</I>)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (<I>E</I>)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethanoyl-10,13-dimethyl-3,8,14,17-tetrakis(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NXDYHYDLOHUSEW-HTGUHCDGSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
510.26175355

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38O7

> <PUBCHEM_MOLECULAR_WEIGHT>
510.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.26175355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  5
11  38  6
14  23  5
10  2  5
13  3  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
12  4  6
27  6  5
9  19  5

$$$$
