Mrv0541 05061311212D          

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M  END
> <DATABASE_ID>
CHEM033052

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

> <INCHI_KEY>
WXQMTHFXSUBUEQ-UHFFFAOYSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.6074

> <EXACT_MASS>
760.127564092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28466269399448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.568005336999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.6261432826268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.96503665250318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
183.92280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prodelphinidin A2 3'-gallate

> <CAS>
126715-94-4

$$$$