ChemSpider 2D Image | (2S,3R)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxyoctadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-deoxy-2- (2-oxopropyl)-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C82H148N2O31

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

  • Molecular FormulaC82H148N2O31
  • Average mass1658.047 Da
  • Monoisotopic mass1657.006592 Da
  • ChemSpider ID35032204

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 28 defined stereocentres

More details:

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

(2S,3R)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxyoctadecyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-deoxy-2- ;(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R)-2-[(17Z)-17-Hexacosenoylamino]-3-hydroxyoctadecyl-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-desoxy- ;2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->;4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
17-Hexacosenamide, N-[(1S,2R)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-[O-β-D-galactopyranosyl-(1->3)-2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4 )]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxyheptadecyl]-, (17Z)- [ACD/Index Name]
5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-désoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->4)]-β-D-gal actopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R)-2-[(17Z)-17-hexacosenoylamino]-3-hydroxyoctadécyle [French] [ACD/IUPAC Name]
(2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[
Ganglioside GM1 (d18:0/26:1(17Z))

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1516.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 262.8±6.0 kJ/mol
Flash Point: 870.8±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 422.2±0.4 cm3
#H bond acceptors: 33
#H bond donors: 19
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 4
ACD/LogP: 12.70
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 2113.49
ACD/KOC (pH 5.5): 921.94
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 889.92
ACD/KOC (pH 7.4): 388.20
Polar Surface Area: 529 Å2
Polarizability: 167.4±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 1275.0±5.0 cm3

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