ChemSpider 2D Image | N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-mannopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide | C42H79NO13

N-[(2S,3R,4E)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-mannopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide

  • Molecular FormulaC42H79NO13
  • Average mass806.076 Da
  • Monoisotopic mass805.555115 Da
  • ChemSpider ID76003839

  • 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

Dodecanamide, N-[(1S,2R,3E)-1-[[(4-O-β-D-galactopyranosyl-β-D-mannopyranosyl)oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
N-[(2S,3R,4E)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-mannopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4E)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-mannopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide [ACD/IUPAC Name]
N-[(2S,3R,4E)-1-{[4-O-(β-D-Galactopyranosyl)-β-D-mannopyranosyl]oxy}-3-hydroxy-4-octadécén-2-yl]dodécanamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 966.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.5±6.0 kJ/mol
Flash Point: 538.0±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 215.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 4
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.82
ACD/BCF (pH 5.5): 511999.50
ACD/KOC (pH 5.5): 424608.63
ACD/LogD (pH 7.4): 7.82
ACD/BCF (pH 7.4): 511991.63
ACD/KOC (pH 7.4): 424602.09
Polar Surface Area: 228 Å2
Polarizability: 85.3±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 680.4±5.0 cm3

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