10411004
  -OEChem-04292400062D

 80 84  0     1  0  0  0  0  0999 V2000
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    2.0000   -2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6610   -0.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2870    0.8974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1931    0.3836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8242   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5262    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4644    0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10411004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGgAACAAADwSggAICAAAAAgCIAoBSAAAAAAAgAAAAAAEAAAgAEBIAAQAAQAAEgAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>a</I><I>S</I>,5<I>a</I><I>R</I>,5<I>b</I><I>R</I>,7<I>a</I><I>R</I>,11<I>a</I><I>R</I>,11<I>b</I><I>R</I>,13<I>a</I><I>R</I>,13<I>b</I><I>R</I>)-3<I>a</I>-(hydroxymethyl)-5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7<I>a</I>,10,11,11<I>b</I>,12,13,13<I>a</I>,13<I>b</I>-tetradecahydro-1<I>H</I>-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_NAME>
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-methylol-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYDNKGUBLIKNAM-CNRMHUMKSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
440.365430770

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.365430770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
11  38  6
16  28  6
3  19  6
4  20  5
5  33  5
6  34  6
7  35  6
8  24  5
9  25  5

$$$$
