chempirical

Kaempferol 3-O-gentiobioside

C27H30O16CAS 22149-35-5610.52 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHOHOHHOOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O16
Molar mass
610.52 g/mol
Exact mass
610.1534 Da
Melting point
210–211 °C
logP
-2.42Crippen estimate
Polar surface area
269.4 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
7
Stereocentres
S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
22149-35-5
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)cc2)oc2cc(O)cc(O)c12
InChIKey
BITPRCODIALMOV-DEFKTLOSSA-N
InChI
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/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

5 names
  • 4H-1-Benzopyran-4-one, 3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • Flavone, 3,4′,5,7-tetrahydroxy-, 3-(6-O-β-D-glucopyranosyl-β-D-glucopyranoside)
  • 3-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-gentiobioside
  • 3-O-β-D-Glucosyl-(1→6)-β-D-glucosylkaempferol

Work with Kaempferol 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

Astragalin480-10-490 % similar Juglanin5041-67-889 % similar Quercetin 3-O-gentiobioside7431-83-688 % similar Kaempferol 3-O-rutinoside17650-84-982 % similar Isoquercetin482-35-979 % similar Hyperoside482-36-079 % similar Avicularin572-30-577 % similar Isorhamnetin 3-O-glucoside5041-82-775 % similar

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

Same formula

Rutin153-18-4 Kaempferol 3-O-sophoroside19895-95-5 Rhodiosin86831-54-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook