chempirical

(-)-Gallocatechin gallate

C22H18O11CAS 4233-96-9458.38 g/mol

Open in Covalent MOL file
OOHOOHOOHHOHOHOHOHO
AlcoholEster

Properties

Molecular formula
C22H18O11
Molar mass
458.38 g/mol
Exact mass
458.0849 Da
logP
2.23Crippen estimate
Polar surface area
197.4 Ų
H-bond donors / acceptors
8 / 11
Rotatable bonds
3

Identifiers

CAS number
4233-96-9
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey
WMBWREPUVVBILR-NQIIRXRSSA-N
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
  • Gallocatechol, 3-gallate, (-)-
  • Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2S-trans)-
  • Gallic acid, ester with gallocatechol, (-)
  • (-)-Gallocatechol gallate
  • (-)-Gallocatechin 3-O-gallate
  • NVP-XAA 225
  • (-)-Gallocatechin 3-gallate
  • L-GCG

Work with (-)-Gallocatechin gallate

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

Same formula

Epigallocatechin gallate989-51-5

Elsewhere

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