Mrv0541 05061311002D          

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M  END
> <DATABASE_ID>
CHEM032646

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+

> <INCHI_KEY>
QIEOAEKNEKYVTH-MDWZMJQESA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.5887

> <EXACT_MASS>
624.18429111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.369844725836856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.128484158

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.414221652394783

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080015346715529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649840290838065

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
156.95630000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]

> <CAS>
105274-16-6

$$$$