Mrv0541 02241210032D          

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M  END
> <DATABASE_ID>
CHEM023634

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(\C=C/C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8-

> <INCHI_KEY>
UKMCCFHULJHJNS-HJWRWDBZSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.6743

> <EXACT_MASS>
426.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.54089479956582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.919049738333333

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.270745923091404

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.388330100504017

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533901538

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.52669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
7-Oxostigmasterol

> <CAS>
36449-99-7

$$$$