Mrv0541 05061308432D          

 31 35  0  0  0  0            999 V2000
    4.4789    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   -2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1934    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4789    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1947   -2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
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 29  7  1  0  0  0  0
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 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029688

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3

> <INCHI_KEY>
NGFFRJBGMSPDMS-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.00169666057133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-05 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-picen-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
gamma-Taraxasterol

> <CAS>
464-98-2

$$$$