Calycosin 7-o-beta-D-glucoside

C₂₂H₂₂O₁₀CAS 20633-67-4446.41 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₂H₂₂O₁₀
Molar mass: 446.41 g/mol
Exact mass: 446.1213 Da
logP: 0.35Crippen estimate
Polar surface area: 159.1 Å²
H-bond donors / acceptors: 5 / 10
Rotatable bonds: 5
Stereocentres: S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

20633-67-4

SMILES

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChIKey

WACBUPFEGWUGPB-MIUGBVLSSA-N

InChI

InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Weigh it out

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

Names and synonyms

1 names

Calycosin 7-O-glucoside

Work with Calycosin 7-o-beta-D-glucoside

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

Ononin486-62-480 % similar Daidzin552-66-975 % similar Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-566 % similar Diosmetin 7-O-β-D-glucoside20126-59-462 % similar Sophoricoside152-95-461 % similar Genistin529-59-961 % similar Calycosin20575-57-960 % similar Iridin491-74-758 % similar

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

Same formula

3''-Methoxypuerarin117047-07-1 Physcion 1-O-β-D-glucoside26296-54-8 Glycitin40246-10-4 Tilianin4291-60-5 Trifolirhizin6807-83-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook