ChemSpider 2D Image | (2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl (4xi)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-glycero-hex-2-ulopyranonosyl-(2->3)-[alpha-L-erythro-hexopy ranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-erythro-hexopyranosyl-(1->4)]-alpha-L-erythro-hexopyranosyl-(1->4)-beta-D-threo-hexopyranoside | C81H145N3O31

(2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl (4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-[α-L-erythro-hexopy ranosyl-(1->3)-2-acetamido-2-deoxy-α-L-erythro-hexopyranosyl-(1->4)]-α-L-erythro-hexopyranosyl-(1->4)-β-D-threo-hexopyranoside

  • Molecular FormulaC81H145N3O31
  • Average mass1657.020 Da
  • Monoisotopic mass1655.986206 Da
  • ChemSpider ID24848841

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 28 defined stereocentres

More details:

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

(2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl (4ξ)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-[α-L-erythro-hexopy ranosyl-(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-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl-(4ξ)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->3)-[α-L-erythro-hexop yranosyl-(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-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-glycéro-hex-2-ulopyranonosyl-(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-[(17Z)-17-hexacosenoylamino]-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
17-Hexacosenamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-α-D-arabino-2-nonulopyranonosyl-(2->3)-O-[O-α-L-erythro-hexopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-α-L-erythro-hexopyr anosyl-(1->4)]-O-α-L-erythro-hexopyranosyl-(1->4)-β-D-threo-hexopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (17Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1549.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 269.7±6.0 kJ/mol
Flash Point: 890.8±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 421.1±0.4 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 59
#Rule of 5 Violations: 4
ACD/LogP: 12.14
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 1929.83
ACD/KOC (pH 5.5): 863.49
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 813.78
ACD/KOC (pH 7.4): 364.12
Polar Surface Area: 541 Å2
Polarizability: 166.9±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 1259.7±5.0 cm3

Click to predict properties on the Chemicalize site


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