ChemSpider 2D Image | (2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-( 1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C81H145N3O31

(2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->6)-[β-D-galactopyranosyl-( 1->3)]-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC81H145N3O31
  • Average mass1657.020 Da
  • Monoisotopic mass1655.986206 Da
  • ChemSpider ID113383965

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 28 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 (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->6)-[β-D-galactopyranosyl-( 1->3)]-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxy-4-octadecen-1-yl-(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->;6)-[β-D-galactopyranosyl- (1->3)]-2-acetamido-2-desoxy-β-D-galactopyranosyl-(1->;4)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(6R)-5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->6)-[β-D-galactopyranosyl-(1->3)]-2-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)-β-D-ga lactopyranosyl-(1->;4)-β-D-glucopyranoside 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-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->6)-O-[β-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-β-D-galactopyra nosyl-(1->4)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (17Z)- [ACD/Index Name]
Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))
GM1α(d18:1/26:1(17Z))

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1550.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 269.9±6.0 kJ/mol
Flash Point: 891.3±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: 11.44
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 390.58
ACD/KOC (pH 5.5): 287.46
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 141.96
ACD/KOC (pH 7.4): 104.48
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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