ChemSpider 2D Image | Ganglioside GD2 (d18:1/22:0) | C82H146N4O34

Ganglioside GD2 (d18:1/22:0)

  • Molecular FormulaC82H146N4O34
  • Average mass1732.043 Da
  • Monoisotopic mass1730.981812 Da
  • ChemSpider ID17216307

  • 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 (d18:1/22:0)
(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-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-dihydroxyprop yl]-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)-2-(Docosanoylamino)-3-hydroxy-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-dihydroxypro pyl]-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)-2-(docosanoylamino)-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
65988-71-8 [RN]
Docosanamide, 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-dideo xy-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)-6-{[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydrox

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: 1639.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 288.9±6.0 kJ/mol
Flash Point: 945.5±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 431.2±0.4 cm3
#H bond acceptors: 38
#H bond donors: 22
#Freely Rotating Bonds: 60
#Rule of 5 Violations: 4
ACD/LogP: 12.57
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 68.69
ACD/KOC (pH 5.5): 32.15
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 68.26
ACD/KOC (pH 7.4): 31.95
Polar Surface Area: 607 Å2
Polarizability: 171.0±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 1279.9±5.0 cm3

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