chempirical

Icariside ii

C27H30O10CAS 113558-15-9514.53 g/mol

Open in Covalent MOL file
OOOHHOOOOHOOHHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C27H30O10
Molar mass
514.53 g/mol
Exact mass
514.1839 Da
Melting point
202–203 °C
logP
2.59Crippen estimate
Polar surface area
159.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
6
Stereocentres
S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
113558-15-9
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey
NGMYNFJANBHLKA-LVKFHIPRSA-N
InChI
InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
  • 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
  • Baohuoside I
  • Baohuoside 1
  • Icariin II
  • Baohuside I

Work with Icariside ii

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

Sagittatoside A118525-35-282 % similar Sagittatoside B118525-36-380 % similar Icariin489-32-780 % similar Epmedin C110642-44-975 % similar Epimedin B110623-73-968 % similar Epimedin A110623-72-868 % similar Icaritin118525-40-966 % similar Diphylloside B118544-18-664 % similar

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

Elsewhere

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