6436903
  -OEChem-04292400032D

 78 81  0     1  0  0  0  0  0999 V2000
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    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  1  0  0  0
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 19 55  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 26  1  0  0  0  0
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 28 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6436903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAAgIAAIAAQACAAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-17-[(<I>E</I>,2<I>R</I>,5<I>R</I>)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28-,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGEVNHYPVVOXPB-RZZBNZQCSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
438.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.349780706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
22  1  5
10  18  5
14  23  6
26  29  5
3  13  5
4  33  6
5  34  6
6  35  6

$$$$
