ChemSpider 2D Image | (2S,3R)-3-Hydroxy-2-(stearoylamino)octadecyl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideo xy-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 | C79H141N3O34

(2S,3R)-3-Hydroxy-2-(stearoylamino)octadecyl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideo xy-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 FormulaC79H141N3O34
  • Average mass1676.964 Da
  • Monoisotopic mass1675.939697 Da
  • ChemSpider ID35032155

  • defined stereocentres - 27 of 29 defined stereocentres

More details:

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

(2S,3R)-3-Hydroxy-2-(stearoylamino)octadecyl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideo xy-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-(stearoylamino)octadecyl-5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dide soxy-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-6-[(1S,2R)-2-({5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-didésoxy-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-glucopyranoside de (2S,3R)-3-hydroxy-2-(stearoylamino)octadécyle [French] [ACD/IUPAC Name]
Octadecanamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->8)-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)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]- [ACD/Index Name]
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl
Ganglioside GD2 (d18:0/18:0)

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: 1.4±0.1 g/cm3
Boiling Point: 1595.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 279.3±6.0 kJ/mol
Flash Point: 918.5±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 413.8±0.4 cm3
#H bond acceptors: 37
#H bond donors: 21
#Freely Rotating Bonds: 58
#Rule of 5 Violations: 4
ACD/LogP: 11.00
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 6.36
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 7.09
ACD/KOC (pH 7.4): 6.32
Polar Surface Area: 595 Å2
Polarizability: 164.0±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 1231.9±5.0 cm3

Click to predict properties on the Chemicalize site


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