Mrv0541 02241210172D          

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M  END
> <DATABASE_ID>
CHEM028817

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(3)31(2)24-27-42(39,7)36(45)30-44(33,43)9/h24,32-37,39,45H,10-23,25-30H2,1-9H3

> <INCHI_KEY>
NBOLCRCNSYVBMT-UHFFFAOYSA-N

> <FORMULA>
C44H76O3

> <MOLECULAR_WEIGHT>
653.0724

> <EXACT_MASS>
652.579446298

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
84.34236700758352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl tetradecanoate

> <ALOGPS_LOGP>
9.49

> <JCHEM_LOGP>
12.191218316

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.341873772033951

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
197.88569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Faradiol myristate

> <CAS>
193690-82-3

$$$$