Mrv0541 05061304502D          

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M  END
> <DATABASE_ID>
CHEM023328

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2

> <INCHI_KEY>
VSDICXYKDIGSQV-UHFFFAOYSA-N

> <FORMULA>
C40H32O22

> <MOLECULAR_WEIGHT>
864.6689

> <EXACT_MASS>
864.138522708

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
82.14352539128146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
5.514828312666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.834060644834847

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.382963213328829

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940673392807

> <JCHEM_POLAR_SURFACE_AREA>
388.4200000000001

> <JCHEM_REFRACTIVITY>
204.96950000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside

> <CAS>
92631-88-4

$$$$