CAS 14937-32-7|1,2,3,4,6-pentagalloyl glucose|beta-penta-O-galloyl-glucose|1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose|1,2,3,4,6-penta-O-galloyl-β-D-glucose|1,2,3,4,6-Pentagalloyl glucose|PGG|[3,4,...

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

InChIKey

QJYNZEYHSMRWBK-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=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

c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C(C(O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O

Calculated Properties

JChem

Acid pKa

7.4349327

H Acceptors

H Donor