Mrv0541 05061308072D          

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M  END
> <DATABASE_ID>
CHEM022670

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
UDJQXYVUQBGNDM-UHFFFAOYSA-N

> <FORMULA>
C41H60O17

> <MOLECULAR_WEIGHT>
824.9049

> <EXACT_MASS>
824.383050494

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
86.08559233396167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.34530029333333434

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303357784965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253998946850897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679018604882592

> <JCHEM_POLAR_SURFACE_AREA>
290.43

> <JCHEM_REFRACTIVITY>
196.71750000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide

> <CAS>
214840-34-3

$$$$