chempirical

8-O-Acetylharpagide

C17H26O11CAS 6926-14-3406.38 g/mol

Open in Covalent MOL file
OOHOHOOOOHOOHOHHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C17H26O11
Molar mass
406.38 g/mol
Exact mass
406.1475 Da
Melting point
225–228 °C
logP
-2.89Crippen estimate
Polar surface area
175.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
4
Stereocentres
S, R, S, S, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
6926-14-3
SMILES
CC(=O)O[C@@]1(C)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
CAFTUQNGDROXEZ-XBDCZORHSA-N
InChI
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl
  • Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, 7-acetate, β-D-
  • β-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1α,4aα,5α,7α,7aα)]-
  • Harpagide, 8-acetate
  • (1S,4aS,5R,7S,7aS)-7-(Acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl β-D-glucopyranoside
  • 8-Acetylharpagide
  • Harpagide acetate

Work with 8-O-Acetylharpagide

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

Harpagoside19210-12-971 % similar Harpagide6926-08-568 % similar Barlerin57420-46-951 % similar Sesamoside117479-87-542 % similar Asperuloside14259-45-142 % similar Picrocrocin138-55-639 % similar Trehalose99-20-739 % similar Gardenoside24512-62-738 % similar

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

Same formula

Morroniside25406-64-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook