Mrv0541 02241217482D          

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M  END
> <DATABASE_ID>
FDB019019

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/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/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

> <INCHI_KEY>
FFKIQLXJMQUBQZ-CMDGGOBGSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.0408527668833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.818990016333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.593215893478202

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545774217171743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.997473418310756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.34679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-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>
FDB019019

> <GENERIC_NAME>
(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one

$$$$