ChemSpider 2D Image | N-[(2S,3S,4R)-1-(alpha-D-Galactopyranosyloxy)-3,4-dihydroxy-16-phenyl-2-hexadecanyl]octanamide | C36H63NO9

N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-16-phenyl-2-hexadecanyl]octanamide

  • Molecular FormulaC36H63NO9
  • Average mass653.887 Da
  • Monoisotopic mass653.450256 Da
  • ChemSpider ID61709209

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-16-phenyl-2-hexadecanyl]octanamid [German] [ACD/IUPAC Name]
N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-16-phenyl-2-hexadecanyl]octanamide [ACD/IUPAC Name]
N-[(2S,3S,4R)-1-(α-D-Galactopyranosyloxy)-3,4-dihydroxy-16-phényl-2-hexadécanyl]octanamide [French] [ACD/IUPAC Name]
Octanamide, N-[(1S,2S,3R)-1-[(α-D-galactopyranosyloxy)methyl]-2,3-dihydroxy-15-phenylpentadecyl]- [ACD/Index Name]
1-O-α-D-galactopyranosyl-N-octanoyl-16-phenyl-(C16 phytosphingosine)
7LM
N-[(2s,3s,4r)-1-(α-D-Galactopyranosyloxy)-3,4-Dihydroxy-16-Phenylhexadecan-2-Yl]octanamide
N-[(2S,3S,4R)-1-(α-D-galactosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
  • Miscellaneous

    • Chemical Class:

      A synthetic sphingoid in which C<smallsub>16</smallsub> phytosphingosine is substituted at O-1, C-16 and N with respectively an <stereo>alpha</stereo>-<stereo>D</stereo>-galactopyranosyl group, a phen yl group and an octanoyl group. ChEBI CHEBI:139113
      A synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phen; yl group and an octanoyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139113
      A synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. ChEBI CHEBI:139113

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 861.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 474.8±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 179.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 4
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28289.44
ACD/KOC (pH 5.5): 53463.50
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28289.22
ACD/KOC (pH 7.4): 53463.09
Polar Surface Area: 169 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 563.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement