Mrv0541 10221206522D          

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M  END
> <DATABASE_ID>
CHEM031170

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=C([C@@H]1[C@@H](O)[C@H](OC4=C1C(O)=CC(O)=C4)C1=CC=C(O)C(O)=C1)C(O)=C3)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1

> <INCHI_KEY>
SXEONTJNLWOUBB-XKDUFCMJSA-N

> <FORMULA>
C45H38O18

> <MOLECULAR_WEIGHT>
866.7724

> <EXACT_MASS>
866.205814412

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
84.12829670815042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.436383012

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.063758147857715

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.642884364910135

> <JCHEM_PKA_STRONGEST_BASIC>
-5.006757708514681

> <JCHEM_POLAR_SURFACE_AREA>
331.14

> <JCHEM_REFRACTIVITY>
219.01630000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epicatechin-(4beta->6)-epicatechin-(4beta->8)-catechin

> <CAS>
82801-35-2

$$$$