Mrv0541 05061310562D          

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M  END
> <DATABASE_ID>
CHEM032530

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c23-13-8-12(9-14(24)17(13)26)21(30)33-22-20(29)19(28)18(27)15(32-22)10-31-16(25)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-24,26-29H,10H2/b7-6-

> <INCHI_KEY>
REBRERQNUHGTMS-SREVYHEPSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16331963887441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.685955383666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.239171364856418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082702010277215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491129541618603

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
111.25579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Cinnamoyl-1-galloylglucose

> <CAS>
115746-69-5

$$$$