chempirical

1,3,6-Trigalloyl glucose

C27H24O18CAS 18483-17-5636.47 g/mol

Open in Covalent MOL file
OOOOOOHOHHOOHOOHOOHOHHOHOHOOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C27H24O18
Molar mass
636.47 g/mol
Exact mass
636.0963 Da
Melting point
227 °C
logP
-0.28Crippen estimate
Polar surface area
310.7 Ų
H-bond donors / acceptors
11 / 18
Rotatable bonds
7
Stereocentres
R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
18483-17-5
SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey
RNKMOGIPOMVCHO-SJMVAQJGSA-N
InChI
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate)
  • Glucopyranose, 1,3,6-trigallate, β-D-
  • 1,3,6-Tri-O-galloyl-β-D-glucose
  • β-D-Glucopyranose 1,3,6-trigallate
  • 1,3,6-Tri-O-galloyl-β-D-glucopyranose
  • NSC 69861
  • 1,3,6-Tri-O-galloyl-β-glucospyranose
  • NP 005114
  • 1,3,6-Tri-O-galloylglucose

Work with 1,3,6-Trigalloyl 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

Corilagin23094-69-182 % similar Penta-O-galloyl-β-D-glucose14937-32-775 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-561 % similar Isobutyl gallate3856-05-153 % similar Chebulinic acid18942-26-249 % similar Propyl gallate121-79-948 % similar Ethyl gallate831-61-847 % similar Butyl gallate1083-41-646 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia