chempirical

Neohesperidin

C28H34O15CAS 13241-33-3610.57 g/mol

Open in Covalent MOL file
OOOHOOOHOHOHOOHOHOOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C28H34O15
Molar mass
610.57 g/mol
Exact mass
610.1898 Da
Melting point
244 °C
logP
-1.16Crippen estimate
Polar surface area
234.3 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
7
Stereocentres
S, S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
13241-33-3
SMILES
COc1ccc([C@@H]2CC(=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
ARGKVCXINMKCAZ-UZRWAPQLSA-N
InChI
InChI=1S/C28H34O15/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/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,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

9 names
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
  • Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
  • (2S)-7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
  • Hesperetin 7-neohesperidoside
  • NSC 31048
  • (2S)-Neohesperidin
  • Hesperetin 7-O-neohesperidoside
  • Neohespirin

Work with Neohesperidin

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

Poncirin14941-08-387 % similar Naringin10236-47-283 % similar Hesperetin 7-glucoside31712-49-982 % similar Neohesperidin dihydrochalcone20702-77-672 % similar Methylhesperidin11013-97-172 % similar Didymin14259-47-368 % similar Eriocitrin13463-28-068 % similar Narirutin14259-46-265 % similar

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

Same formula

Hesperidin520-26-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia