chempirical

Quercetagitrin

C21H20O13CAS 548-75-4480.38 g/mol

Open in Covalent MOL file
OOHOHOHOOOOHOHOHOHHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O13
Molar mass
480.38 g/mol
Exact mass
480.0904 Da
Melting point
236–238 °C (decomposes)
logP
-0.83Crippen estimate
Polar surface area
230.7 Ų
H-bond donors / acceptors
9 / 13
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
548-75-4
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIKey
IDTDRZPBDLMCLB-HSOQPIRZSA-N
InChI
InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy-
  • Quercetagetin 7-glucoside
  • 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy-4H-1-benzopyran-4-one
  • Quercetagetin, 7-β-D-glucopyranoside
  • Quercetagetin 7-D-glucoside
  • Quercetagetin 7-β-D-glucoside
  • Quercetagetin 7-O-glucoside
  • Quercetagetin 7-O-β-D-glucoside

Work with Quercetagitrin

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

Quercetin 7-O-glucoside491-50-978 % similar Kaempferol 7-O-glucoside16290-07-667 % similar Isoquercetin482-35-967 % similar Hyperoside482-36-067 % similar Avicularin572-30-565 % similar Quercetin 3-O-gentiobioside7431-83-661 % similar Galuteolin20344-46-161 % similar Nepitrin569-90-461 % similar

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

Same formula

Myricetin 3-O-galactoside15648-86-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook