Mrv0541 05061310542D          

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M  END
> <DATABASE_ID>
CHEM032514

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2

> <INCHI_KEY>
LYGRISUQIZNHGM-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73482322700238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.2366685493333335

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.395928456789207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794090990010313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679045574817456

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,6-Digalloyl-beta-D-glucopyranose

> <CAS>
23363-08-8

$$$$