Mrv0541 05061307192D          

 32 36  0  0  0  0            999 V2000
    4.8395    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    4.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    6.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    6.3591    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
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027889

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/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/h19-22,24,32H,9-18H2,1-8H3

> <INCHI_KEY>
VCUCVBNQZJFUDR-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48857611980831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.044012772666665

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.962170442368432

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.690535956302696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7471594906669242

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.99059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
gamma-Taraxastanonol

> <CAS>
232266-07-8

$$$$