ChemSpider 2D Image | GM2 ganglioside | C68H123N3O26

GM2 ganglioside

  • Molecular FormulaC68H123N3O26
  • Average mass1398.709 Da
  • Monoisotopic mass1397.839478 Da
  • ChemSpider ID26286730
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 23 of 23 defined stereocentres


More details:






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

GM2 ganglioside
(2R,4R,5S,6S)-5-Acetamido-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[( 2R,3S,4E)-3-hydroxy-2-(stearoylamino)-4-octadecen-1-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methyl)-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tet rahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,4R,5S,6S)-5-Acetamido-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[( 2R,3S,4E)-3-hydroxy-2-(stearoylamino)-4-octadecen-1-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methyl)-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tet rahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2R,4R,5S,6S)-5-acétamido-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(hydroxyméthyl) -6-{[(2R,3S,4E)-3-hydroxy-2-(stearoylamino)-4-octadécén-1-yl]oxy}tétrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}méthyl)-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxyprop yl]tétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
GM2 (ganglioside) [Wiki]
Tay-Sachs ganglioside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1421.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 243.5±6.0 kJ/mol
Flash Point: 813.5±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 355.0±0.4 cm3
#H bond acceptors: 29
#H bond donors: 17
#Freely Rotating Bonds: 50
#Rule of 5 Violations: 4
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 537.86
ACD/KOC (pH 5.5): 521.74
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 58.66
ACD/KOC (pH 7.4): 56.90
Polar Surface Area: 461 Å2
Polarizability: 140.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 1073.3±5.0 cm3

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