Mrv0541 05061308302D          

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   -1.2358    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2176    3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029387

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

> <INCHI_KEY>
YOGUTEYZFFDORB-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41732625460609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.3201625226666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.958443747292833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.606222759747397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787602198055474

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
137.96819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid

> <CAS>
254098-66-3

$$$$