Mrv0541 05061307592D          

 33 37  0  0  0  0            999 V2000
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    5.6817   -1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -7.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -6.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -5.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -6.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7225   -4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 12  9  1  0  0  0  0
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 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028672

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3

> <INCHI_KEY>
YOQAQNKGFOLRGT-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.980124154465216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.891558610666667

> <ALOGPS_LOGS>
-5.05

> <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>
-0.3963417525702321

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
135.19749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Soyasapogenol B

> <CAS>
595-15-3

$$$$