Mrv0541 02241203482D          

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M  END
> <DATABASE_ID>
BMDB0012160

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCCC(C)C1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1

> <INCHI_KEY>
SJPDNXKPBQHPMZ-XQVXCQOBSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.7327

> <EXACT_MASS>
444.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16855205870014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11S,15R)-11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.8314808456666665

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.553786825956404

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.425120146711265

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5331720632031843

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.4694

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,15R)-11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012160

> <GENERIC_NAME>
4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

$$$$