Neodiosmin

C₂₈H₃₂O₁₅CAS 38665-01-9608.55 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₈H₃₂O₁₅
Molar mass: 608.55 g/mol
Exact mass: 608.1741 Da
logP: -1.09Crippen estimate
Polar surface area: 238.2 Å²
H-bond donors / acceptors: 8 / 15
Rotatable bonds: 7
Stereocentres: S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number

38665-01-9

SMILES

COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O

InChIKey

VCCNKWWXYVWTLT-CYZBKYQRSA-N

InChI

InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

4 names

4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-
7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Diosmetin-7-neohesperidoside
4′,5-Dihydroxylflavanone-7-O-α-L-rhamnosyl (1→2)-β-D-glucopyranoside

Work with Neodiosmin

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

Veronicastroside25694-72-886 % similar Diosmetin 7-O-β-D-glucoside20126-59-482 % similar Rhoifolin17306-46-682 % similar Tilianin4291-60-569 % similar Cynaroside5373-11-568 % similar Linarin480-36-467 % similar Apigetrin578-74-564 % similar Apigenin 7-O-rutinoside552-57-864 % similar

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

Same formula

Diosmin520-27-4 Spinosin72063-39-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook