Mrv0541 05061311112D          

 31 34  0  0  0  0            999 V2000
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    3.4054   -2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -5.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
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 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019105

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3

> <INCHI_KEY>
IWNCBADONFSAAW-UHFFFAOYSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.76615045801955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
7.180911673

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.593215893531458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545774218733683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9974734176394477

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.2301999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019105

> <GENERIC_NAME>
(6beta,24R)-6-Hydroxystigmast-4-en-3-one

$$$$