ChemSpider 2D Image | (2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl (4xi)-5-acetamido-6-[(1S,2R)-2-({(4xi)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-glycero-hex-2-ulopyranonosyl}oxy)-1,3 -dihydroxypropyl]-3,5-dideoxy-beta-L-glycero-hex-2-ulopyranonosyl-(2->3)-alpha-L-erythro-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-erythro-hexopyranosyl-(1->4)-alpha-L-erythro-hexopyranosyl-(1- >4)-beta-D-threo-hexopyranoside | C88H156N4O39

(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl (4ξ)-5-acetamido-6-[(1S,2R)-2-({(4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl}oxy)-1,3 -dihydroxypropyl]-3,5-dideoxy-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-α-L-erythro-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-α-L-erythro-hexopyranosyl-(1->4)-α-L-erythro-hexopyranosyl-(1- >4)-β-D-threo-hexopyranoside

  • Molecular FormulaC88H156N4O39
  • Average mass1894.184 Da
  • Monoisotopic mass1893.034668 Da
  • ChemSpider ID24849029

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 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 (4ξ)-5-acetamido-6-[(1S,2R)-2-({(4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl}oxy)-1,3 -dihydroxypropyl]-3,5-dideoxy-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-α-L-erythro-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-α-L-erythro-hexopyranosyl-(1->4)-α-L-erythro-hexopyranosyl-(1- >4)-β-D-threo-hexopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-2-(Docosanoylamino)-3-hydroxy-4-octadecen-1-yl-(4ξ)-5-acetamido-6-[(1S,2R)-2-({(4ξ)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl}oxy)-1, 3-dihydroxypropyl]-3,5-didesoxy-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-α-L-erythro-hexopyranosyl-(1->3)-2-acetamido-2-desoxy-α-L-erythro-hexopyranosyl-(1->4)-α-L-erythro-hexopyranosyl- (1->4)-β-D-threo-hexopyranosid [German] [ACD/IUPAC Name]
(4ξ)-5-Acétamido-6-[(1S,2R)-2-({(4ξ)-5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycéro-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-didésoxy-β-L-glycéro-hex-2-ulopy ranonosyl-(2->3)-α-L-érythro-hexopyranosyl-(1->3)-2-acétamido-2-désoxy-α-L-érythro-hexopyranosyl-(1->4)-α-L-érythro-hexopyranosyl-(1->4)-β-D-thréo-hexopyranoside de (2S,3R,4E)-2-(docosa noylamino)-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Docosanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-α-D-arabino-2-nonulopyranonosyl-(2->8)-O-5-(acetylamino)-3,5-dideoxy-α-D-arabino-2-nonulopyranonosyl-(2->3)-O-α-L-erythro-hex opyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-α-L-erythro-hexopyranosyl-(1->4)-O-α-L-erythro-hexopyranosyl-(1->4)-β-D-threo-hexopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]

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: 12.20
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 17.37
ACD/KOC (pH 5.5): 12.02
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 17.26
ACD/KOC (pH 7.4): 11.94
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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