ChemSpider 2D Image | (1Z)-N-[(2S,3R,4Z)-1-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-(2xi)-beta-D-arabino-hexopyranosyl}oxy)- 3-hydroxy-4-octadecen-2-yl]pentacosanimidic acid | C69H128N2O23

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

  • Molecular FormulaC69H128N2O23
  • Average mass1353.754 Da
  • Monoisotopic mass1352.890747 Da
  • ChemSpider ID59697046

  • 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-({2-Deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->3)-α-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)- 3-hydroxy-4-octadecen-2-yl]pentacosanimidic acid [ACD/IUPAC Name]
(1Z)-N-[(2S,3R,4Z)-1-({2-Desoxy-2-[(E)-(1-hydroxyethyliden)amino]-β-D-galactopyranosyl-(1->3)-α-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl}oxy)- 3-hydroxy-4-octadecen-2-yl]pentacosanimidsäure [German] [ACD/IUPAC Name]
Acide (1Z)-N-[(2S,3R,4Z)-1-({2-désoxy-2-[(E)-(1-hydroxyéthylidène)amino]-β-D-galactopyranosyl-(1->3)-α-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosy l}oxy)-3-hydroxy-4-octadécén-2-yl]pentacosanimidique [French] [ACD/IUPAC Name]
Pentacosanimidic acid, N-[(1S,2R,3Z)-1-[[[O-2-deoxy-2-[[(1E)-1-hydroxyethylidene]amino]-β-D-galactopyranosyl-(1->3)-O-α-D-galactopyranosyl-(1->4)-O-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-a rabino-hexopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (1Z)- [ACD/Index Name]
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-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]pentacosanamide
Tetrahexosylceramide (d18:1/25:0)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1298.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 219.4±6.0 kJ/mol
Flash Point: 739.2±37.1 °C
Index of Refraction: 1.566
Molar Refractivity: 339.8±0.5 cm3
#H bond acceptors: 25
#H bond donors: 15
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 4
ACD/LogP: 18.01
ACD/LogD (pH 5.5): 11.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 402 Å2
Polarizability: 134.7±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 1041.1±7.0 cm3

Click to predict properties on the Chemicalize site


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