ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glu copyranoside | C57H104N2O21

(2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glu copyranoside

  • Molecular FormulaC57H104N2O21
  • Average mass1153.437 Da
  • Monoisotopic mass1152.713135 Da
  • ChemSpider ID24604741

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glu copyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-4-octadecen-1-yl-(6R)-5-acetamido-3,5-didesoxy-6-[(2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-gl ucopyranosid [German] [ACD/IUPAC Name]
(6R)-5-Acétamido-3,5-didésoxy-6-[(2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(palmitoylamino)- 4-octadécén-1-yle [French] [ACD/IUPAC Name]
Hexadecanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1- yl]- [ACD/Index Name]
(5-Acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranosylonic acid)-(2,3)-β-D-galactopyranosyl-(1,4)-β-D-glucopyranosyl-(1,1)-ceramide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1252.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 210.7±6.0 kJ/mol
Flash Point: 711.3±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 295.9±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 10.17
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 98.96
ACD/KOC (pH 5.5): 103.81
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 40.63
ACD/KOC (pH 7.4): 42.62
Polar Surface Area: 373 Å2
Polarizability: 117.3±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 904.7±5.0 cm3

Click to predict properties on the Chemicalize site


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