ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-u lopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-deoxy-2-(2-oxopropyl)-beta-D-gal actopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C90H154N4O42

(2S,3R,4E)-3-Hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-u lopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-deoxy-2-(2-oxopropyl)-β-D-gal actopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC90H154N4O42
  • Average mass1964.187 Da
  • Monoisotopic mass1963.003784 Da
  • ChemSpider ID35032357

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 32 of 35 defined stereocentres

More details:

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

9-Octadecenamide, N-[(1S,2R,3E)-1-[[[O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->8)-O(6ξ)-5-(acetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->8)-O(6ξ)-5-(a cetylamino)-3,5-dideoxy-α-D-gluco-2-nonulopyranonosyl-(2->3)-O-[2-deoxy-2-(2-oxopropyl)-β-D-galactopyranosyl-(1->;4)]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy -3-heptadecen-1-yl]-, (9Z)- [ACD/Index Name]
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-o
Ganglioside GT2 (d18:1/18:1(9Z))

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1794.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 323.0±6.0 kJ/mol
Flash Point: 1039.0±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 475.9±0.4 cm3
#H bond acceptors: 46
#H bond donors: 26
#Freely Rotating Bonds: 63
#Rule of 5 Violations: 4
ACD/LogP: 9.80
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 741 Å2
Polarizability: 188.7±0.5 10-24cm3
Surface Tension: 81.0±5.0 dyne/cm
Molar Volume: 1377.1±5.0 cm3

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