ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-[(15Z)-15-tetracosenoylamino]-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-ulopyranonosyl}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)-[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-glucop yranoside | C113H193N5O55

(2S,3R,4E)-3-Hydroxy-2-[(15Z)-15-tetracosenoylamino]-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-ulopyranonosyl}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)-[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-glucop yranoside

  • Molecular FormulaC113H193N5O55
  • Average mass2501.742 Da
  • Monoisotopic mass2500.245850 Da
  • ChemSpider ID35032273

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 42 of 46 defined stereocentres

More details:

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

(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-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-
Ganglioside GQ1c (d18:1/24:1(15Z))

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

Density: 1.5±0.1 g/cm3
Boiling Point: 2064.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 386.6±6.0 kJ/mol
Flash Point: 1202.4±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 599.7±0.4 cm3
#H bond acceptors: 60
#H bond donors: 34
#Freely Rotating Bonds: 79
#Rule of 5 Violations: 4
ACD/LogP: 11.04
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 965 Å2
Polarizability: 237.7±0.5 10-24cm3
Surface Tension: 85.8±5.0 dyne/cm
Molar Volume: 1711.5±5.0 cm3

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