ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-4-octadecen-1-yl (4xi)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-glycero-hex-2-ulopyranonosyl-(2->6)-[(4xi)-5-acetamido-3,5-dideoxy-6-[( 1R,2R)-1,2,3-trihydroxypropyl]-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 | C86H152N4O39

(2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-4-octadecen-1-yl (4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->6)-[(4ξ)-5-acetamido-3,5-dideoxy-6-[( 1R,2R)-1,2,3-trihydroxypropyl]-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 FormulaC86H152N4O39
  • Average mass1866.130 Da
  • Monoisotopic mass1865.003418 Da
  • ChemSpider ID24848924

  • 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)-3-Hydroxy-2-(icosanoylamino)-4-octadecen-1-yl (4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->6)-[(4ξ)-5-acetamido-3,5-dideoxy-6-[( 1R,2R)-1,2,3-trihydroxypropyl]-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)-3-Hydroxy-2-(icosanoylamino)-4-octadecen-1-yl-(4ξ)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->6)-[(4ξ)-5-acetamido-3,5-didesoxy-6- [(1R,2R)-1,2,3-trihydroxypropyl]-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-hexopyranosy l-(1->4)-β-D-threo-hexopyranosid [German] [ACD/IUPAC Name]
(4ξ)-5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycéro-hex-2-ulopyranonosyl-(2->6)-[(4ξ)-5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycéro-hex-2-ulo pyranonosyl-(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)-3-hydr oxy-2-(icosanoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Eicosanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-α-D-arabino-2-nonulopyranonosyl-(2->6)-O-[O-5-(acetylamino)-3,5-dideoxy-α-D-arabino-2-nonulopyranonosyl-(2->3)-α-L-erythro-he xopyranosyl-(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: 1732.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 309.2±6.0 kJ/mol
Flash Point: 1001.8±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 455.7±0.4 cm3
#H bond acceptors: 43
#H bond donors: 25
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 4
ACD/LogP: 9.68
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 686 Å2
Polarizability: 180.7±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 1330.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement