Mrv0541 05061310552D          

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M  END
> <DATABASE_ID>
CHEM032527

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6-

> <INCHI_KEY>
AKNNKSLRUQXXCZ-SREVYHEPSA-N

> <FORMULA>
C29H26O15

> <MOLECULAR_WEIGHT>
614.5077

> <EXACT_MASS>
614.127170162

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.483954540647744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.2705592673333324

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.395945383215341

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7940884643551875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498429568458377

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
147.02050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Cinnamoyl-1,6-digalloyl-beta-D-glucopyranose

> <CAS>
94356-17-9

$$$$