Mrv0541 05061311122D          

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M  END
> <DATABASE_ID>
CHEM032848

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(38)34(5,19-43-30-29(42)28(41)27(40)22(18-37)44-30)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3

> <INCHI_KEY>
YTOCWWQIMKHRPX-UHFFFAOYSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.83506183871849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,9-dihydroxy-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-icosahydropicen-4-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1207229649999992

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.186085085590136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209311247572428

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39624856947025744

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
167.61079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Soyasapogenol B 24-O-b-D-glucoside

> <CAS>
115334-08-2

$$$$