Mrv0541 05061311142D          

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M  END
> <DATABASE_ID>
CHEM032890

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-20-9-14-47(42(60)66-40-35(57)31(53)30(52)24(17-48)62-40)16-15-45(5)22(28(47)21(20)2)7-8-26-43(3)12-11-27(44(4,19-49)25(43)10-13-46(26,45)6)63-41-37(33(55)32(54)36(64-41)38(58)59)65-39-34(56)29(51)23(50)18-61-39/h7,20-21,23-37,39-41,48-57H,8-19H2,1-6H3,(H,58,59)

> <INCHI_KEY>
QHWJYYBRVQGYAR-UHFFFAOYSA-N

> <FORMULA>
C47H74O19

> <MOLECULAR_WEIGHT>
943.0791

> <EXACT_MASS>
942.482430186

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.25230996918556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-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}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.44190434833333336

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.905631179545997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4127896701953744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979293748

> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007

> <JCHEM_REFRACTIVITY>
226.6354000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cynarasaponin D

> <CAS>
117804-10-1

$$$$