chempirical

Icariside I

C27H30O11CAS 56725-99-6530.53 g/mol

Open in Covalent MOL file
OOOOOHOHOHHOOHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C27H30O11
Molar mass
530.53 g/mol
Exact mass
530.1788 Da
Melting point
259–260 °C
logP
1.57Crippen estimate
Polar surface area
179.3 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
7
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
56725-99-6
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1
InChIKey
IYCPMVXIUPYNHI-WPKKLUCLSA-N
InChI
InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/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)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
  • 7-(β-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
  • Icarisid I
  • Icariin I

Work with Icariside I

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

Icariin489-32-781 % similar Hexandraside F140147-77-976 % similar Epmedin C110642-44-975 % similar Icariside I hydrate128988-55-674 % similar Epimedin B110623-73-969 % similar Epimedin A110623-72-867 % similar Icaritin118525-40-967 % similar Sagittatoside A118525-35-266 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook