Mrv0541 05061311022D          

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M  END
> <DATABASE_ID>
CHEM032676

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)[C@@]1(O)C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](C1)OC(=O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(47)54-23-9-35(53,34(51)52)10-24(29(23)57-33(50)13-5-19(40)27(46)20(41)6-13)55-31(48)14-7-21(42)28(22(43)8-14)56-32(49)12-3-17(38)26(45)18(39)4-12/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29+,35-/m1/s1

> <INCHI_KEY>
OFTCZZCLDWTQNJ-JUUXLJTDSA-N

> <FORMULA>
C35H28O22

> <MOLECULAR_WEIGHT>
800.5836

> <EXACT_MASS>
800.10722258

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.31920313734118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.412826587666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.639221993955077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.352269086092098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.607375772010525

> <JCHEM_POLAR_SURFACE_AREA>
385.26000000000005

> <JCHEM_REFRACTIVITY>
182.76400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R)-3-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-1-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-O-Digalloyl-3,4-di-O-galloylquinic acid

> <CAS>
123134-20-3

$$$$