Mrv0541 02241201472D          

 33 36  0  0  1  0            999 V2000
   10.4915   -9.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -8.3565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2019   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6314   -9.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4915  -10.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9124   -9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -7.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0523   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7628   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810  -10.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3419   -7.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7810   -9.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0523   -9.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019  -10.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0523   -8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4732   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621  -10.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621   -9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   -8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -7.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1922   -7.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430  -10.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810  -11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9026   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1922   -7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001  -11.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -8.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019  -10.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -10.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
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 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
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 14  3  1  0  0  0  0
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 15  4  1  0  0  0  0
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 11  5  1  0  0  0  0
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 19  9  1  0  0  0  0
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 17 16  1  0  0  0  0
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 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040366

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1

> <INCHI_KEY>
OWKGVPXWOHLTSL-LIUJFMQASA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.341004476348076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
7.863376110666668

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412075660595985

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.16289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-alpha-Methyl-5-alpha-cholest-7-en-3-one

> <CAS>
2789-43-7

> <SYNONYMS>
4α-methyl-5α-cholest-7-en-3-one

$$$$