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->3)-2-deoxy-2-(2-oxopr opyl)-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C81H148N2O31

(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->3)-2-deoxy-2-(2-oxopr opyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC81H148N2O31
  • Average mass1646.037 Da
  • Monoisotopic mass1645.006592 Da
  • ChemSpider ID35032202

  • defined stereocentres - 27 of 28 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->3)-2-deoxy-2-(2-oxopr ;opyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [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->3)-2-desoxy-2-(2-oxo ;propyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [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->3)-2-désoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-gal actopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadécyle [French] [ACD/IUPAC Name]
Pentacosanamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)] -O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]- [ACD/Index Name]
(2S,4S,5R)-2-{[(2S,3R,4R,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-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-
(2S,4S,5R)-2-{[(2S,3R,4R,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-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM1 (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: 1.3±0.1 g/cm3
Boiling Point: 1511.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 261.9±6.0 kJ/mol
Flash Point: 868.1±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 417.6±0.4 cm3
#H bond acceptors: 33
#H bond donors: 19
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 4
ACD/LogP: 12.68
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 3647.15
ACD/KOC (pH 5.5): 1362.42
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 1535.69
ACD/KOC (pH 7.4): 573.67
Polar Surface Area: 529 Å2
Polarizability: 165.6±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 1265.9±5.0 cm3

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