ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-(icosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-deoxy-2-(2-oxopropyl)-beta-D-galactopyranosyl-(1->4 )]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C70H128N2O26

(2S,3R)-3-Hydroxy-2-(icosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4 )]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC70H128N2O26
  • Average mass1413.763 Da
  • Monoisotopic mass1412.875488 Da
  • ChemSpider ID35032215

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-2-(icosanoylamino)octadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4 ;)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-(icosanoylamino)octadecyl-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-desoxy-2-(2-oxopropyl)-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)-[2-désoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glu copyranoside de (2S,3R)-3-hydroxy-2-(icosanoylamino)octadécyle [French] [ACD/IUPAC Name]
Eicosanamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-[2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-be ta-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]- [ACD/Index Name]
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymet
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM2 (d18:0/20:0)

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: 1388.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 236.9±6.0 kJ/mol
Flash Point: 793.3±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 360.7±0.4 cm3
#H bond acceptors: 28
#H bond donors: 16
#Freely Rotating Bonds: 53
#Rule of 5 Violations: 4
ACD/LogP: 12.56
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 5118.21
ACD/KOC (pH 5.5): 1736.56
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 2154.44
ACD/KOC (pH 7.4): 730.98
Polar Surface Area: 449 Å2
Polarizability: 143.0±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 1104.5±5.0 cm3

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