chempirical

Harpagoside

C24H30O11CAS 19210-12-9494.49 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C24H30O11
Molar mass
494.49 g/mol
Exact mass
494.1788 Da
logP
-1.20Crippen estimate
Polar surface area
175.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
6
Stereocentres
S, R, S, S, S, R, S, S, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
19210-12-9
SMILES
C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIKey
KVRQGMOSZKPBNS-FMHLWDFHSA-N
InChI
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-1-yl
  • β-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[(1-oxo-3-phenyl-2-propenyl)oxy]cyclopenta[c]pyran-1-yl, [1S-[1α,4aα,5α,7α(E),7aα]]-
  • β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propenyl]oxy]cyclopenta[c]pyran-1-yl
  • (1S,4aS,5R,7S,7aS)-1,4a,5,6,7,7a-Hexahydro-4a,5-dihydroxy-7-methyl-7-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]cyclopenta[c]pyran-1-yl β-D-glucopyranoside
  • E-Harpagoside

Work with Harpagoside

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

8-O-Acetylharpagide6926-14-371 % similar Harpagide6926-08-559 % similar Picroside I27409-30-944 % similar Rosin (chemical)85026-55-742 % similar Rosarin84954-93-839 % similar Barlerin57420-46-937 % similar Sesamoside117479-87-537 % similar Plantamajoside104777-68-637 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia