ChemSpider 2D Image | (2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyoctadecylidene)amino]-4-octadecen-1-yl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)- [beta-D-galactopyranosyl-(1->3)-2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-(2xi)-beta-D-arabino-hexopyranoside | C73H131N3O31

(2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyoctadecylidene)amino]-4-octadecen-1-yl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)- [β-D-galactopyranosyl-(1->3)-2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranoside

  • Molecular FormulaC73H131N3O31
  • Average mass1546.823 Da
  • Monoisotopic mass1545.876709 Da
  • ChemSpider ID59696982

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 26 of 28 defined stereocentres

More details:

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

(2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyoctadecyliden)amino]-4-octadecen-1-yl-3,5-didesoxy-5-[(Z)-(1-hydroxyethyliden)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[ ;β-D-galactopyranosyl-(1->3)-2-desoxy-2-[(E)-(1-hydroxyethyliden)amino]-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
(2S,3R,4Z)-3-Hydroxy-2-[(Z)-(1-hydroxyoctadecylidene)amino]-4-octadecen-1-yl 3,5-dideoxy-5-[(Z)-(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)- ;[β-D-galactopyranosyl-(1->3)-2-deoxy-2-[(E)-(1-hydroxyethylidene)amino]-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranoside [ACD/IUPAC Name]
3,5-Didésoxy-5-[(Z)-(1-hydroxyéthylidène)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->;3)-2-désoxy-2-[(E)-(1-hydroxyéthylidène)amino]- ;β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranoside de (2S,3R,4Z)-3-hydroxy-2-[(Z)-(1-hydroxyoctadécylidène)amino]-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Octadecanimidic acid, N-[(1S,2R,3Z)-1-[[[O(6ξ)-3,5-dideoxy-5-[[(1Z)-1-hydroxyethylidene]amino]-β-L-altro-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-deoxy-2-[[(1E)-1-hydroxyet hylidene]amino]-β-D-galactopyranosyl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-(2ξ)-β-D-arabino-hexopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]-, (1Z)- [ACD/Index Name]
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Ganglioside GM1 (18:1/18:0)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1481.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 255.6±6.0 kJ/mol
Flash Point: 849.5±37.1 °C
Index of Refraction: 1.594
Molar Refractivity: 367.0±0.5 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 4
ACD/LogP: 11.49
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 16.64
ACD/KOC (pH 5.5): 26.78
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 8.91
ACD/KOC (pH 7.4): 14.34
Polar Surface Area: 551 Å2
Polarizability: 145.5±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 1081.3±7.0 cm3

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