Mrv0541 05061310552D          

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M  END
> <DATABASE_ID>
CHEM032522

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

> <INCHI_KEY>
KNGUIYKUPNUFQT-UHFFFAOYSA-N

> <FORMULA>
C35H30O22

> <MOLECULAR_WEIGHT>
802.5995

> <EXACT_MASS>
802.122872644

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13180901612614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.049002820333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.952717064478259

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.526295747866249

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489410231521825

> <JCHEM_POLAR_SURFACE_AREA>
366.4200000000001

> <JCHEM_REFRACTIVITY>
183.73340000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside

$$$$