Mrv0541 05061308442D          

 31 35  0  0  0  0            999 V2000
    4.4782    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953   -2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940   -2.3510    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
 19  1  1  0  0  0  0
 19 11  2  0  0  0  0
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 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
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 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
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 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029697

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/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/h11,20-23,25H,9-10,12-18H2,1-8H3

> <INCHI_KEY>
CJRZLPSJKBMUPM-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.34173601580421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-one

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.953640516333333

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962170442253317

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47088496448267

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
131.15849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
gamma-Taraxasterone

> <CAS>
16054-73-2

$$$$