Mrv0541 05061312252D          

 32 36  0  0  0  0            999 V2000
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    8.4118   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6368   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034279

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19-10-13-26(3)16-17-29(6)21(25(26)20(19)2)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3

> <INCHI_KEY>
OWRQLFZZRDBJKV-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99390576311871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.109341654000001

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270342745780184

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961382940463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.75549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3alpha-12-Ursene-3,24-diol

$$$$