chempirical

Amygdalin

C20H27NO11CAS 29883-15-6457.43 g/mol

Open in Covalent MOL file
NOOOOOHOHOHOHOHOHHO
AcetalAlcoholEtherNitrile

Properties

Molecular formula
C20H27NO11
Molar mass
457.43 g/mol
Exact mass
457.1584 Da
Melting point
223–226 °C
logP
-3.11Crippen estimate
Polar surface area
202.3 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
7
Stereocentres
R, R, R, R, R, S, S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
29883-15-6
SMILES
N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey
XUCIJNAGGSZNQT-JHSLDZJXSA-N
InChI
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • Benzeneacetonitrile, α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, (αR)-
  • Benzeneacetonitrile, α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, (R)-
  • (αR)-α-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]benzeneacetonitrile
  • D-Amygdalin
  • Amygdaloside
  • Mandelonitrile-β-gentiobioside
  • (R)-Amygdalin
  • NSC 15780
  • (-)-Amygdalin
  • Amygdaloside (disaccharide)

Work with Amygdalin

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

Rosarin84954-93-857 % similar Phenyl β-D-glucopyranoside1464-44-451 % similar Phenyl β-D-galactopyranoside2818-58-851 % similar Phenyl α-D-glucopyranoside4630-62-051 % similar 6-O-Alpha-D-glucosyl-beta-cyclodextrin92517-02-751 % similar Rosin (chemical)85026-55-750 % similar Levoglucosan498-07-747 % similar Glycogen9005-79-246 % similar

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

Elsewhere

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