Mrv0541 05061309192D          

 31 35  0  0  0  0            999 V2000
   -1.1877    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030419

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O)C(C)(C)C1CC4

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3

> <INCHI_KEY>
MCSMMGJCXCBSKD-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19283962083009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
7.359483009666667

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.64069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isomultiflorenol

> <CAS>
24462-48-4

$$$$