ChemSpider 2D Image | (4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6S)-5-acetamido-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-de
oxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C73H131N3O31

(4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6S)-5-acetamido-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetamido-2-de oxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC73H131N3O31
  • Average mass1546.823 Da
  • Monoisotopic mass1545.876709 Da
  • ChemSpider ID4593688
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 24 of 28 defined stereocentres


More details:






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

(4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6S)-5-acetamido-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetamido-2-de ;oxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl-(6S)-5-acetamido-3,5-didesoxy-6-[(1R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acetamido-2-d ;esoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(6S)-5-Acétamido-3,5-didésoxy-6-[(1R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)]-β-D-galac topyranosyl-(1->4)-β-D-glucopyranoside de (4E)-3-hydroxy-2-(stearoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Octadecanamide, N-[(3E)-1-[[[O(8ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->;4)]-O-b η-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
Cer-Glc-Gal(NeuAc)-GalNAc-Gal
G(M1)
Galactosyl-N-acetylgalactosaminyl-(N-acetylneuraminyl)- galactosyl-glucosylceramide
Ganglioside A2
Ganglioside G4 (7CI)
Ganglioside GGtet1
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1526.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 264.9±6.0 kJ/mol
Flash Point: 876.8±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 384.1±0.4 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 4
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 9.24
ACD/KOC (pH 5.5): 18.87
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 7.96
Polar Surface Area: 541 Å2
Polarizability: 152.3±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 1139.5±5.0 cm3

Click to predict properties on the Chemicalize site





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