ChemSpider 2D Image | N-[(2S,3R,4E)-3-Hydroxy-1-{[4-O-(beta-D-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-4-octadecen-2-yl]docosanamide | C52H99NO13

N-[(2S,3R,4E)-3-Hydroxy-1-{[4-O-(β-D-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4-octadecen-2-yl]docosanamide

  • Molecular FormulaC52H99NO13
  • Average mass946.341 Da
  • Monoisotopic mass945.711670 Da
  • ChemSpider ID113381929

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

Docosanamide, N-[(1S,2R,3E)-2-hydroxy-1-[[(4-O-β-D-mannopyranosyl-β-D-glucopyranosyl)oxy]methyl]-3-heptadecen-1-yl]- [ACD/Index Name]
N-[(2S,3R,4E)-3-Hydroxy-1-{[4-O-(β-D-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4-octadecen-2-yl]docosanamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4E)-3-Hydroxy-1-{[4-O-(β-D-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4-octadecen-2-yl]docosanamide [ACD/IUPAC Name]
N-[(2S,3R,4E)-3-Hydroxy-1-{[4-O-(β-D-mannopyranosyl)-β-D-glucopyranosyl]oxy}-4-octadécén-2-yl]docosanamide [French] [ACD/IUPAC Name]
Manbeta1-4Glcbeta-Cer(d18:1/22:0)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1025.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.7±6.0 kJ/mol
Flash Point: 574.1±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 261.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.38
ACD/LogD (pH 5.5): 11.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 228 Å2
Polarizability: 103.6±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 840.0±5.0 cm3

Click to predict properties on the Chemicalize site


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