Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose|[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate|[(2R,3S,4R,5R,6S)-3,4,5,6-tetrakis(3,4,5-trihyd...

General Information

Structure

Molecular Formula

C₄₁H₃₂O₂₆

Molecular Mass

940.67718

Exact Mass

940.11818114

Charge

InChI

InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41+/m1/s1

InChIKey

QJYNZEYHSMRWBK-MCFNNGFYSA-N

Canonic Smiles

O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

Isomeric Smiles

Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1

Calculated Properties

JChem

Acid pKa

7.4349327

H Acceptors

H Donor

LogD (pH = 5.5)

4.9854827

LogD (pH = 7.4)

4.6261144