3''-Methoxypuerarin

C₂₂H₂₂O₁₀CAS 117047-07-1446.41 g/mol

Open in Covalent MOL file

Alcohol Ether Phenol

Properties

Molecular formula: C₂₂H₂₂O₁₀
Molar mass: 446.41 g/mol
Exact mass: 446.1213 Da
logP: 0.39Crippen estimate
Polar surface area: 170.0 Å²
H-bond donors / acceptors: 6 / 10
Rotatable bonds: 4
Stereocentres: S, R, R, S, Rin SMILES atom order

Identifiers

CAS number

117047-07-1

SMILES

COC1=C(C=CC(=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)O

InChIKey

HQQUZVFMUSCUJS-PGPONNFDSA-N

InChI

InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1

Weigh it out

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

Names and synonyms

1 names

3'-Methoxypuerarin

Work with 3''-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

3′-Hydroxypuerarin117060-54-581 % similar Puerarin3681-99-076 % similar Pueraria glycoside 2114240-18-560 % similar Mirificin103654-50-855 % similar Ononin486-62-453 % similar Isorhamnetin 3-O-glucoside5041-82-751 % similar Isomangiferin24699-16-948 % similar Iridin491-74-748 % similar

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

Same formula

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook