ChemSpider 2D Image | (2S,3R)-2-(Hexacosanoylamino)-3-hydroxyoctadecyl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-d ideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C78H143N3O29

(2S,3R)-2-(Hexacosanoylamino)-3-hydroxyoctadecyl 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-dihydroxypropyl]-3,5-d ideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC78H143N3O29
  • Average mass1586.973 Da
  • Monoisotopic mass1585.980713 Da
  • ChemSpider ID35032184

  • defined stereocentres - 22 of 24 defined stereocentres

More details:

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

(2S,3R)-2-(Hexacosanoylamino)-3-hydroxyoctadecyl 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-dihydroxypropyl]-3,5-d ideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R)-2-(Hexacosanoylamino)-3-hydroxyoctadecyl-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-dihydroxypropyl]-3,5- didesoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-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) -β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadécyle [French] [ACD/IUPAC Name]
Hexacosanamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->8)-O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-β-D-galacto pyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]- [ACD/Index Name]
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy
(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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexacosanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
Ganglioside GD3 (d18:0/26:0)

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: 1.3±0.1 g/cm3
Boiling Point: 1511.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 261.7±6.0 kJ/mol
Flash Point: 867.7±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 404.6±0.4 cm3
#H bond acceptors: 32
#H bond donors: 19
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 4
ACD/LogP: 15.13
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 3399.11
ACD/KOC (pH 5.5): 524.95
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 3377.03
ACD/KOC (pH 7.4): 521.54
Polar Surface Area: 519 Å2
Polarizability: 160.4±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 1229.7±5.0 cm3

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