Mrv0541 02241207432D          

 30 33  0  0  0  0            999 V2000
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   -3.6040   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1755    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3202    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6054    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
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  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014195

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7-

> <INCHI_KEY>
ARTLJRSXUMKHFS-YXSASFKJSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.870095766985926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
8.051977593666667

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885236

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
128.73799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014195

> <GENERIC_NAME>
(5alpha,24(28)Z)-Stigmast-24(28)-en-3-one

$$$$