chempirical

Quercetin 3-O-sophoroside

C27H30O17CAS 18609-17-1626.52 g/mol

Open in Covalent MOL file
OOOOHOHHOOOOHOHOHOHHOHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O17
Molar mass
626.52 g/mol
Exact mass
626.1483 Da
Melting point
198–200 °C
logP
-2.71Crippen estimate
Polar surface area
289.7 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
18609-17-1
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
RDUAJIJVNHKTQC-UJECXLDQSA-N
InChI
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

Weigh it out

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

Names and synonyms

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

Work with Quercetin 3-O-sophoroside

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

Isoquercetin482-35-989 % similar Hyperoside482-36-089 % similar Kaempferol 3-O-sophoroside19895-95-588 % similar Avicularin572-30-587 % similar Isoquercitrin21637-25-278 % similar Astragalin480-10-477 % similar Isorhamnetin 3-O-neohesperidoside55033-90-477 % similar Alcesefoliside124151-38-876 % similar

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

Same formula

Quercetin 3-O-gentiobioside7431-83-6 Herbacetin 3,8-O-diglucoside99224-12-1

Elsewhere

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