4'-Methoxypuerarin

C₂₂H₂₂O₉CAS 92117-94-7430.41 g/mol

Open in Covalent MOL file

Alcohol Ether Phenol

Properties

Molecular formula: C₂₂H₂₂O₉
Molar mass: 430.41 g/mol
Exact mass: 430.1264 Da
logP: 0.69Crippen estimate
Polar surface area: 149.8 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 4
Stereocentres: S, R, R, 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

92117-94-7

SMILES

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

InChIKey

UWRLUNPRLSNXRR-PGPONNFDSA-N

InChI

InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1

Weigh it out

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

Work with 4'-Methoxypuerarin

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

Puerarin3681-99-083 % similar 3''-Methoxypuerarin117047-07-183 % similar 3′-Hydroxypuerarin117060-54-579 % similar Pueraria glycoside 2114240-18-563 % similar Mirificin103654-50-857 % similar Calycosin 7-o-beta-D-glucoside20633-67-457 % similar Daidzin552-66-953 % similar Glycitin40246-10-451 % similar

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

Same formula

Daidzein 7-O-beta-D-glucoside 4''-O-methylate1195968-02-5 Ononin486-62-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook