Quercetin-3-O-B-D-glucose-7-O-B-D-gentiobiosiden

C₃₃H₄₀O₂₂CAS 60778-02-1788.66 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₃₃H₄₀O₂₂
Molar mass: 788.66 g/mol
Exact mass: 788.2011 Da
logP: -5.24Crippen estimate
Polar surface area: 368.8 Å²
H-bond donors / acceptors: 14 / 22
Rotatable bonds: 10
Stereocentres: S, R, S, S, R, R, R, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

60778-02-1

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

InChIKey

VUTMUSRYWYUQIK-GZIDCZEMSA-N

InChI

InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)27(47)32(54-17)50-10-4-13(38)18-14(5-10)51-29(9-1-2-11(36)12(37)3-9)30(22(18)42)55-33-28(48)24(44)20(40)16(7-35)53-33/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1

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Names and synonyms

1 names

Quercetin 3-O-beta-D-glucose-7-O-beta-D-gentiobioside

Work with Quercetin-3-O-B-D-glucose-7-O-B-D-gentiobiosiden

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 3-O-gentiobioside7431-83-687 % similar Isoquercetin482-35-978 % similar Hyperoside482-36-078 % similar Quercetin 7-O-glucoside491-50-977 % similar Avicularin572-30-576 % similar Kaempferol 3-O-gentiobioside22149-35-576 % similar Astragaloside17429-69-574 % similar Rutin153-18-472 % similar

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

Elsewhere

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