ChemSpider 2D Image | (1Z)-N-[(2S,3R,4Z)-1-{[beta-D-Galactopyranosyl-(1->3)-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]hexadecanimidic acid | C60H110N2O23

(1Z)-N-[(2S,3R,4Z)-1-{[β-D-Galactopyranosyl-(1->3)-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]hexadecanimidic acid

  • Molecular FormulaC60H110N2O23
  • Average mass1227.515 Da
  • Monoisotopic mass1226.749878 Da
  • ChemSpider ID59697004

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 21 of 22 defined stereocentres

More details:

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

(1Z)-N-[(2S,3R,4Z)-1-{[β-D-Galactopyranosyl-(1->3)-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]hexadecanimidic acid [ACD/IUPAC Name]
(1Z)-N-[(2S,3R,4Z)-1-{[β-D-Galactopyranosyl-(1->3)-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]hexadecanimidsäure [German] [ACD/IUPAC Name]
Acide (1Z)-N-[(2S,3R,4Z)-1-{[β-D-galactopyranosyl-(1->3)-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-yl]hexadécanimidique [French] [ACD/IUPAC Name]
Hexadecanimidic acid, N-[(1S,2R,3Z)-1-[[[O-β-D-galactopyranosyl-(1->3)-O-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-β-D-galactopyranosyl-(1->4)-O-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-ara bino-hexopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (1Z)- [ACD/Index Name]
Ganglioside GA1 (d18:1/16:0)
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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]hexadecanamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1248.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 209.9±6.0 kJ/mol
Flash Point: 708.8±37.1 °C
Index of Refraction: 1.579
Molar Refractivity: 298.3±0.5 cm3
#H bond acceptors: 25
#H bond donors: 15
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 10.32
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 86797.66
ACD/KOC (pH 5.5): 117611.77
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90435.78
ACD/KOC (pH 7.4): 122541.33
Polar Surface Area: 402 Å2
Polarizability: 118.3±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 897.3±7.0 cm3

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