ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-(pentacosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranos ide | C66H124N2O21

(2S,3R)-3-Hydroxy-2-(pentacosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranos ide

  • Molecular FormulaC66H124N2O21
  • Average mass1281.692 Da
  • Monoisotopic mass1280.869629 Da
  • ChemSpider ID35032240

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-2-(pentacosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranos ide [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-(pentacosanoylamino)octadecyl-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyrano sid [German] [ACD/IUPAC Name]
5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R)-3-hydroxy-2-(pentacosanoylamino)oc tadécyle [French] [ACD/IUPAC Name]
Pentacosanamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]- [ACD/Index Name]
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM3 (d18:0/25:0)

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1288.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 217.4±6.0 kJ/mol
Flash Point: 732.8±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 337.7±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 53
#Rule of 5 Violations: 4
ACD/LogP: 15.08
ACD/LogD (pH 5.5): 8.62
ACD/BCF (pH 5.5): 328968.44
ACD/KOC (pH 5.5): 34438.34
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 135059.05
ACD/KOC (pH 7.4): 14138.79
Polar Surface Area: 373 Å2
Polarizability: 133.9±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 1054.5±5.0 cm3

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