chempirical

Narirutin

C27H32O14CAS 14259-46-2580.54 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOOHOHOHOHOH
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C27H32O14
Molar mass
580.54 g/mol
Exact mass
580.1792 Da
Melting point
180 °C
logP
-1.17Crippen estimate
Polar surface area
225.1 Ų
H-bond donors / acceptors
8 / 14
Rotatable bonds
6
Stereocentres
S, R, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
14259-46-2
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
HXTFHSYLYXVTHC-AJHDJQPGSA-N
InChI
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
  • 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (S)-
  • Flavanone, 4′,5,7-trihydroxy-, 7β-rutinoside
  • (2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Naringenin 7-rutinoside
  • Isonaringenin
  • Isonaringin
  • Naringenin 7β-rutinoside
  • (2S)-Narirutin
  • Naringenin 7-O-rutinoside

Work with Narirutin

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

Didymin14259-47-387 % similar Eriocitrin13463-28-087 % similar Methylhesperidin11013-97-183 % similar Hesperidin520-26-383 % similar Poncirin14941-08-366 % similar Neohesperidin13241-33-365 % similar Hesperetin 7-glucoside31712-49-963 % similar Sakuranetin2957-21-357 % similar

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

Same formula

Naringin10236-47-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia