Mrv0541 05061312072D          

 31 34  0  0  0  0            999 V2000
    6.9536    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1411    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4563    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2577   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
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 29  7  1  0  0  0  0
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 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033919

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3

> <INCHI_KEY>
PLCSXUZKJJNYDO-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.982844763978775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
7.763358369333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.73779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3beta-12,21-Baccharadien-3-ol

> <CAS>
160598-94-7

$$$$