ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(tetracosanoylamino)-4-octadecen-1-yl (6R)-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- acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C79H143N3O31

(2S,3R,4E)-3-Hydroxy-2-(tetracosanoylamino)-4-octadecen-1-yl (6R)-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- acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC79H143N3O31
  • Average mass1630.982 Da
  • Monoisotopic mass1629.970581 Da
  • ChemSpider ID34449050

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 28 of 28 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-(tetracosanoylamino)-4-octadecen-1-yl (6R)-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- ;acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(tetracosanoylamino)-4-octadecen-1-yl-(6R)-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 ;-acetamido-2-desoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(6R)-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-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)]-β-D-ga lactopyranosyl-(1->;4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Tetracosanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->;3)-O-[O-β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-galactopyranos yl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-heptadecen-1-yl]- [ACD/Index Name]
(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3
(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->;4)-β-D-glucopyranoside
)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside
Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0)
GM1(d18:1/24:0)
GM1-C24
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  • Miscellaneous

    • Chemical Class:

      A sialotetraosylceramide having <stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-GalNAc-(1<arrow>right</arrow>4)-[<stereo>alpha</stereo>-N eu5Ac-(2<arrow>right</arrow>3)]-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Glc as the sialotetraosyl component. ChEBI CHEBI:84671
      A sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. ChEBI CHEBI:84671
      A sialotetraosylceramide having beta-D-Gal-(1right3)-beta-D-GalNAc-(1right4)-[alpha-N; eu5Ac-(2right3)]-beta-D-Gal-(1right4)-beta-D-Glc as the sialotetraosyl component. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84671

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1542.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 268.2±6.0 kJ/mol
Flash Point: 886.5±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 411.9±0.4 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 58
#Rule of 5 Violations: 4
ACD/LogP: 11.60
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 1495.82
ACD/KOC (pH 5.5): 719.55
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 630.76
ACD/KOC (pH 7.4): 303.42
Polar Surface Area: 541 Å2
Polarizability: 163.3±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 1234.7±5.0 cm3

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