ChemSpider 2D Image | N-[(2S,3R)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-2-hexadecanyl]octadecanamide | C46H89NO13

N-[(2S,3R)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-3-hydroxy-2-hexadecanyl]octadecanamide

  • Molecular FormulaC46H89NO13
  • Average mass864.198 Da
  • Monoisotopic mass863.633362 Da
  • ChemSpider ID113381838

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

N-[(2S,3R)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-3-hydroxy-2-hexadecanyl]octadecanamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-3-hydroxy-2-hexadecanyl]octadecanamide [ACD/IUPAC Name]
N-[(2S,3R)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-3-hydroxy-2-hexadécanyl]octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-[(1S,2R)-1-[[(4-O-β-D-galactopyranosyl-β-D-glucopyranosyl)oxy]methyl]-2-hydroxypentadecyl]- [ACD/Index Name]
LacCer(d16:0/18:0)
N-(octadecanoyl)-1-β-lactosyl-hexadecasphinganine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 980.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.9±6.0 kJ/mol
Flash Point: 546.6±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 233.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 11.32
ACD/LogD (pH 5.5): 9.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5490273.50
ACD/LogD (pH 7.4): 9.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5490189.00
Polar Surface Area: 228 Å2
Polarizability: 92.7±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 750.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement