Mrv0541 02241218002D          

 31 35  0  0  0  0            999 V2000
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    1.7859   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2813    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6288    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6193    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029594

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3

> <INCHI_KEY>
TZVDWGXUGGUMCE-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.040913044203265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.554178983383924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bauerenol

> <CAS>
6466-94-0

$$$$