Mrv0541 05061310542D          

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M  END
> <DATABASE_ID>
CHEM032504

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

> <INCHI_KEY>
QDSDUIWGMCGLHI-ZZXKWVIFSA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.5071

> <EXACT_MASS>
630.122084784

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.73457690566926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.9669939456666663

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.362360392577312

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.780333299382942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694167948145992

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
149.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-O-p-Coumaroyl-1,2-digalloylglucose

$$$$