Mrv0541 02241207502D          

 32 36  0  0  0  0            999 V2000
    2.5004    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3581    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
    1.7868    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.5537    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
    2.5004    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2560   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2154   -2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 27  1  0  0  0  0
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  8 32  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029652

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C

> <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/h9,18-19,21-25,31-32H,10-17H2,1-8H3

> <INCHI_KEY>
VJFLMYRRJUWADI-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05229586495631

> <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,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.159301743666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560093

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22438834170967292

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.4963

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Brein

> <CAS>
31575-82-3

> <SYNONYMS>
3alpha-Brein

$$$$