Mrv0541 05061308482D          

 32 36  0  0  0  0            999 V2000
    3.7993    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    5.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    6.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    4.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282    4.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    4.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    6.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    3.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    8.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
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 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029792

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3

> <INCHI_KEY>
FDNWHCZIHBJRLP-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.7327

> <EXACT_MASS>
444.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.21699485222761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene-2,10-diol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.480485067

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.690535956302696

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4878875133192201

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.81289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4a,6a,6b,9,9,12a-octamethyl-hexadecahydropicene-2,10-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Taraxastane-3,20-diol

> <CAS>
10376-47-3

$$$$