chempirical

Penta-O-galloyl-β-D-glucose

C41H32O26CAS 14937-32-7940.68 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOOHOHOOHOOHOHOHOOOHOOHOHOHOHOH
AcetalEsterEtherPhenol

Properties

Molecular formula
C41H32O26
Molar mass
940.68 g/mol
Exact mass
940.1182 Da
Melting point
143 °C
logP
1.69Crippen estimate
Polar surface area
444.2 Ų
H-bond donors / acceptors
15 / 26
Rotatable bonds
11
Stereocentres
R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
14937-32-7
SMILES
O=C(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)c1cc(O)c(O)c(O)c1
InChIKey
QJYNZEYHSMRWBK-NIKIMHBISA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • β-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)
  • Glucopyranose, pentagallate, β-D-
  • β-D-Glucopyranose, pentakis(3,4,5-trihydroxybenzoate)
  • Gallic acid, pentaester with β-D-glucopyranose
  • 1,2,3,4,6-Pentagalloyl-β-D-glucose
  • Penta-O-galloyl-β-D-glucopyranose
  • β-1,2,3,4,6-Pentagalloylglucose
  • 1,2,3,4,6-Pentagalloyl-β-D-glucopyranose
  • 1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranose
  • 1,2,3,4,6-Pentagalloyl-β-D-glucopyranoside
  • Pentagalloyl-D-glucose
  • Penta-O-galloylglucose
  • Gallotannin 15
  • 1,2,3,4,6-Penta-O-galloyl-β-glucopyranose
  • 1,2,3,4,6-Penta-O-galloyl-β-D-glucose
  • 1,2,3,4,6-Penta-O-galloylglucose
  • 1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranoside
  • 1,2,3,4,6-Penta-O-galloyl-β-D-glucoside
  • G 7548
  • DB 03208

Work with Penta-O-galloyl-β-D-glucose

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3,6-Trigalloyl glucose18483-17-575 % similar Corilagin23094-69-163 % similar Chebulinic acid18942-26-259 % similar Isobutyl gallate3856-05-155 % similar Chebulagic acid23094-71-553 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose3080-30-652 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose6974-32-952 % similar Geraniin60976-49-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook