91477
  -OEChem-09190815252D

 72 75  0     1  0  0  0  0  0999 V2000
    2.0000   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6500    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6285    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2324   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3253    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0790    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  9  1  0  0  0  0
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  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
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  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 13 20  1  6  0  0  0
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 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
91477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
8.2

> <PUBCHEM_EXACT_MASS>
384.339216

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.63766

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
668230

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000601570

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Oxocholest-4-ene
601-57-0
80868-58-2
Cholest-4-en-3-one
Cholesterone
EINECS 210-005-1
NSC 134926
NSC 63000
delta(sup 4)-Cholestenone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
601-57-0
80868-58-2

> <PUBCHEM_XREF_EXT_ID>
000601570

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000601570

> <PUBCHEM_CID_ASSOCIATIONS>
91477  1

> <PUBCHEM_BONDANNOTATIONS>
13  20  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$