ChemSpider 2D Image | Ganglioside GD2 (d18:1/18:0) | C78H138N4O34

Ganglioside GD2 (d18:1/18:0)

  • Molecular FormulaC78H138N4O34
  • Average mass1675.937 Da
  • Monoisotopic mass1674.919189 Da
  • ChemSpider ID17216305
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 29 defined stereocentres


More details:






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

Ganglioside GD2 (d18:1/18:0)
(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl 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-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->;4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl-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-dihydroxypropy l]-3,5-didesoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-acetamido-2-desoxy-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-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(stearoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
65988-71-8 [RN]
Octadecanamide, N-[(1S,2R,3E)-1-[[[O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->4)-O-[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->8)-(6ξ)-5-(acetylamino)-3,5-did eoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
GalNAc-β1->4(NeuAc-α2->8NeuAc2->3)Gal-β1->4Glc-β1->1'Cer
GalNAc-β1->4(NeuAc-α2->8NeuAc2->3)LacCer
GD2 Ganglioside
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]o

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1631.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 287.1±6.0 kJ/mol
Flash Point: 940.5±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 412.7±0.4 cm3
#H bond acceptors: 38
#H bond donors: 22
#Freely Rotating Bonds: 56
#Rule of 5 Violations: 4
ACD/LogP: 10.45
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 3.56
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 3.54
Polar Surface Area: 607 Å2
Polarizability: 163.6±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 1216.5±5.0 cm3

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