ChemSpider 2D Image | (7S,8R)-28-{[4-(Dimethylamino)butyl]amino}-16,28-dioxo-7-{[2,3,4-tri-O-acetyl-alpha-L-arabinopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->4)-alpha-L-arabinopyranosyl]oxy}-8-octacosanyl acetate | C57H100N2O20

(7S,8R)-28-{[4-(Dimethylamino)butyl]amino}-16,28-dioxo-7-{[2,3,4-tri-O-acetyl-α-L-arabinopyranosyl-(1->3)-α-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl]oxy}-8-octacosanyl acetate

  • Molecular FormulaC57H100N2O20
  • Average mass1133.405 Da
  • Monoisotopic mass1132.686890 Da
  • ChemSpider ID44210812

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(7S,8R)-28-{[4-(Dimethylamino)butyl]amino}-16,28-dioxo-7-{[2,3,4-tri-O-acetyl-α-L-arabinopyranosyl-(1->3)-α-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl]oxy}-8-octacosanyl acetate [ACD/IUPAC Name]
(7S,8R)-28-{[4-(Dimethylamino)butyl]amino}-16,28-dioxo-7-{[2,3,4-tri-O-acetyl-α-L-arabinopyranosyl-(1->3)-α-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl]oxy}-8-octacosanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (7S,8R)-28-{[4-(diméthylamino)butyl]amino}-16,28-dioxo-7-{[2,3,4-tri-O-acétyl-α-L-arabinopyranosyl-(1->3)-α-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl]oxy}-8-octacosanyle [French] [ACD/IUPAC Name]
Octacosanamide, 21-(acetyloxy)-N-[4-(dimethylamino)butyl]-13-oxo-22-[[O-2,3,4-tri-O-acetyl-α-L-arabinopyranosyl-(1->3)-O-α-L-arabinopyranosyl-(1->4)-α-L-arabinopyranosyl]oxy]-, (21R,22S)- [ACD/Index 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: 1065.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 176.6±6.0 kJ/mol
Flash Point: 597.9±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 291.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 5
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 122.91
ACD/KOC (pH 5.5): 147.74
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 1094.70
ACD/KOC (pH 7.4): 1315.83
Polar Surface Area: 291 Å2
Polarizability: 115.5±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 944.5±5.0 cm3

Click to predict properties on the Chemicalize site


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