chempirical

Harpagide

C15H24O10CAS 6926-08-5364.35 g/mol

Open in Covalent MOL file
OHHOHOOOOHOOHOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C15H24O10
Molar mass
364.35 g/mol
Exact mass
364.1369 Da
logP
-3.46Crippen estimate
Polar surface area
169.3 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
3
Stereocentres
S, R, S, S, S, R, S, S, R, Rin SMILES atom order

Identifiers

CAS number
6926-08-5
SMILES
C[C@]1(O)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
XUWSHXDEJOOIND-YYDKPPGPSA-N
InChI
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, (1S,4aS,5R,7S,7aR)-1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl
  • Glucopyranoside, 1β,4a,5,6,7,7aα-hexahydro-4aα,5α,7α-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, β-D-
  • β-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1α,4aα,5α,7α,7aα)]-
  • (1S,4aS,5R,7S,7aR)-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl β-D-glucopyranoside

Work with Harpagide

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-Acetylharpagide6926-14-368 % similar Harpagoside19210-12-959 % similar Trehalose99-20-745 % similar Rehmannioside D81720-08-342 % similar α-D-Glucopyranosyl α-D-glucopyranoside dihydrate6138-23-442 % similar Sesamoside117479-87-540 % similar Catalpol2415-24-940 % similar Glucosylglycerol22160-26-539 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook