chempirical

Quercetin 3-O-gentiobioside

C27H30O17CAS 7431-83-6626.52 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHOHOHHOOHHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O17
Molar mass
626.52 g/mol
Exact mass
626.1483 Da
Melting point
205–207 °C
logP
-2.71Crippen estimate
Polar surface area
289.7 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
7
Stereocentres
S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
7431-83-6
SMILES
O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
FDRQPMVGJOQVTL-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-
  • Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • 2-(3,4-Dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
  • 3,3′,4′,5,7-Pentahydroxyflavone 3-gentiobioside
  • Quercetin 3β-gentiobioside
  • Quercetin 3-gentiobioside
  • Q3
  • Quercetin 3-O-β-gentiobioside
  • Quercetin 3-O-[β-D-glucosyl-(1→6)-β-D-glucoside]
  • Quercetin 3-O-(6′′-O-glucosyl)glucoside

Work with Quercetin 3-O-gentiobioside

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

Isoquercetin482-35-990 % similar Hyperoside482-36-090 % similar Avicularin572-30-589 % similar Kaempferol 3-O-gentiobioside22149-35-588 % similar Rutin153-18-483 % similar Astragalin480-10-479 % similar Isorhamnetin 3-O-glucoside5041-82-777 % similar Juglanin5041-67-877 % similar

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

Same formula

Quercetin 3-O-sophoroside18609-17-1 Herbacetin 3,8-O-diglucoside99224-12-1

Elsewhere

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