Mrv0541 05061307512D          

 32 36  0  0  0  0            999 V2000
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    2.4970   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4529   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    0.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
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 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028531

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3

> <INCHI_KEY>
VNGUCOGHCJHFID-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.31271108805948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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,11,12,12a,14,14a,14b-octadecahydropicen-3-ol

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
5.760448020999999

> <ALOGPS_LOGS>
-6.03

> <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>
134.79859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Soyasapogenol C

> <CAS>
595-14-2

$$$$