ChemSpider 2D Image | (2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dih ydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosi de | C88H156N4O39

(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dih ydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosi de

  • Molecular FormulaC88H156N4O39
  • Average mass1894.184 Da
  • Monoisotopic mass1893.034668 Da
  • ChemSpider ID113384396

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 34 of 34 defined stereocentres

More details:

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

(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dih ydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosi de [ACD/IUPAC Name]
(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl-(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-di hydroxypropyl]-3,5-didesoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->3)-2-acetamido-2-desoxy-β-D-galactopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyran osid [German] [ACD/IUPAC Name]
(6R)-5-Acétamido-6-[(1S,2R)-2-({(6R)-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-ulopyranono syl-(2->3)-β-D-galactopyranosyl-(1->3)-2-acétamido-2-désoxy-β-D-galactopyranosyl-(1->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-4-octadé cén-1-yle [French] [ACD/IUPAC Name]
Docosanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->8)-O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O -β-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1736.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 310.0±6.0 kJ/mol
Flash Point: 1004.0±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 465.0±0.4 cm3
#H bond acceptors: 43
#H bond donors: 25
#Freely Rotating Bonds: 63
#Rule of 5 Violations: 4
ACD/LogP: 12.13
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 18.90
ACD/KOC (pH 5.5): 12.77
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 18.78
ACD/KOC (pH 7.4): 12.68
Polar Surface Area: 686 Å2
Polarizability: 184.3±0.5 10-24cm3
Surface Tension: 77.5±5.0 dyne/cm
Molar Volume: 1361.7±5.0 cm3

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