chempirical

Iridin

C24H26O13CAS 491-74-7522.46 g/mol

Open in Covalent MOL file
OOOOOHOHHOHOOHOOHOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C24H26O13
Molar mass
522.46 g/mol
Exact mass
522.1373 Da
Melting point
208 °C
logP
0.08Crippen estimate
Polar surface area
197.7 Ų
H-bond donors / acceptors
6 / 13
Rotatable bonds
7
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
491-74-7
SMILES
COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC
InChIKey
LNQCUTNLHUQZLR-OZJWLQQPSA-N
InChI
InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-
  • 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
  • Irigenin 7-β-D-glucopyranoside
  • Irigenin 7-glucoside
  • Irigenin 7-O-β-D-glucopyranoside

Work with Iridin

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

Tectoridin611-40-579 % similar Irigenin548-76-563 % similar Nepitrin569-90-459 % similar Glycitin40246-10-459 % similar Homoplantaginin17680-84-156 % similar Sophoricoside152-95-455 % similar Genistin529-59-955 % similar Quercetagitrin548-75-452 % similar

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

Elsewhere

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