ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(tetradecanoylamino)-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxyp ropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[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 | C92H158N4O47

(2S,3R,4E)-3-Hydroxy-2-(tetradecanoylamino)-4-octadecen-1-yl 5-acetamido-6-[(1S,2R)-2-({5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxyp ropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[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 FormulaC92H158N4O47
  • Average mass2072.238 Da
  • Monoisotopic mass2071.009521 Da
  • ChemSpider ID35032293

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 37 of 40 defined stereocentres

More details:

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

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-h
Ganglioside GT1b (d18:1/14:0)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 342.1±6.0 kJ/mol
Flash Point: 1089.5±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 491.2±0.4 cm3
#H bond acceptors: 51
#H bond donors: 29
#Freely Rotating Bonds: 63
#Rule of 5 Violations: 4
ACD/LogP: 6.86
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 820 Å2
Polarizability: 194.7±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 1402.1±5.0 cm3

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