Mrv0541 05061307542D          

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M  END
> <DATABASE_ID>
CHEM028584

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3

> <INCHI_KEY>
OKILVWSNJYSCMZ-UHFFFAOYSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.7275

> <EXACT_MASS>
454.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31874646801357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.097417965000002

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.881773636465407

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61911088803897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6532002367447771

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
136.53869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(25S)-26-Hydroxy-24-methylenecycloartan-3-one

> <CAS>
232266-06-7

$$$$