ChemSpider 2D Image | (1Z)-N-[(2S,3R,4Z)-1-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-(2xi)-beta-D-arabino-hexopyranosyl}oxy)-3-hydroxy-4-octadecen-2-yl]octad ecanimidic acid | C56H104N2O18

(1Z)-N-[(2S,3R,4Z)-1-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)-3-hydroxy-4-octadecen-2-yl]octad ecanimidic acid

  • Molecular FormulaC56H104N2O18
  • Average mass1093.428 Da
  • Monoisotopic mass1092.728394 Da
  • ChemSpider ID59696994

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(1Z)-N-[(2S,3R,4Z)-1-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)-3-hydroxy-4-octadecen-2-yl]octad ecanimidic acid [ACD/IUPAC Name]
(1Z)-N-[(2S,3R,4Z)-1-({2-Desoxy-2-[(E)-(1-hydroxyethyliden)amino]-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)-3-hydroxy-4-octadecen-2-yl]octad ecanimidsäure [German] [ACD/IUPAC Name]
Acide (1Z)-N-[(2S,3R,4Z)-1-({2-désoxy-2-[(E)-(1-hydroxyéthylidène)amino]-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)-3-hydroxy-4-octadécén-2-y l]octadécanimidique [French] [ACD/IUPAC Name]
Octadecanimidic acid, N-[(1S,2R,3Z)-1-[[[O-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-β-D-galactopyranosyl-(1->;4)-O-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl]oxy]methyl]-2- hydroxy-3-heptadecen-1-yl]-, (1Z)- [ACD/Index Name]
Ganglioside GA2 (d18:1/18:0)
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1140.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 190.1±6.0 kJ/mol
Flash Point: 643.7±37.1 °C
Index of Refraction: 1.560
Molar Refractivity: 277.1±0.5 cm3
#H bond acceptors: 20
#H bond donors: 12
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 13.74
ACD/LogD (pH 5.5): 9.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3752888.00
ACD/LogD (pH 7.4): 9.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3911100.50
Polar Surface Area: 323 Å2
Polarizability: 109.9±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 857.6±7.0 cm3

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