Mrv0541 02241217372D          

 32 36  0  0  0  0            999 V2000
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   -0.3581   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0718   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029703

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3

> <INCHI_KEY>
BNHIQKVOPNHQKO-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.94906768552386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
6.159301743666667

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390177712

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22091100973876043

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.49629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-picene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Faradiol

> <CAS>
20554-95-4

$$$$