Mrv0541 05061307512D          

 34 38  0  0  0  0            999 V2000
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    5.6573   -1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5547   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -7.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -5.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -3.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -3.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9836   -6.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -5.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5921   -8.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028532

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC(C)(C)CC2=C3CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3

> <INCHI_KEY>
JAQZKPHHLRTVCY-UHFFFAOYSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77549906643357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.4910272896666665

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270343020158386

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961749880126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854424999824188

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
139.68209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Soyasapogenol D

> <CAS>
65892-76-4

$$$$