Mrv0541 05061307512D          

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M  END
> <DATABASE_ID>
CHEM028528

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC1(C)C(OC(C)=O)C(CC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(CCC12C)C(O)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-20(37)43-19-33(7)25-12-13-35(9)26(32(25,6)18-24(44-21(2)38)29(33)45-22(3)39)11-10-23-27-28(40)31(4,5)14-16-36(27,30(41)42)17-15-34(23,35)8/h10,24-29,40H,11-19H2,1-9H3,(H,41,42)

> <INCHI_KEY>
YZUXOBYCNWIMKP-UHFFFAOYSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.8086

> <EXACT_MASS>
630.376783326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.123344214326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-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>
5.25

> <JCHEM_LOGP>
4.409677563666666

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.423396651432608

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560791496818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063468091329387

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
165.6537

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-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>
2,3,23-Triacetylsericic acid

> <CAS>
58096-15-4

$$$$