ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-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)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2 R)-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-glucopyrano side | C86H152N4O39

(2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-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)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2 R)-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-glucopyrano side

  • Molecular FormulaC86H152N4O39
  • Average mass1866.130 Da
  • Monoisotopic mass1865.003418 Da
  • ChemSpider ID34449044

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 34 of 34 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-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)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2 ;R)-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-glucopyrano side [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(icosanoylamino)-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)-[(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-glucopyr anosid [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)-[(6R)-5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyrano nosyl-(2->3)-β-D-galactopyranosyl-(1->3)-2-acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(icosanoylamino)-4-octa décén-1-yle [French] [ACD/IUPAC Name]
Eicosanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3 )-O-β-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(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-(icosanoylamino)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)-[(6R)-5-(acetylamino)-3,5-dideoxy-
(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)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)-[(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
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
GD1a(d18:1/20:0)
GD1-d18:1/20:0
-glucopyranoside
More...
  • Miscellaneous

    • Chemical Class:

      A sialopentaosylceramide consisting of <stereo>alpha</stereo>-Neu5Ac-(2<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</ste reo>-GalNAc-(1<arrow>right</arrow>4)-[<stereo>alpha</stereo>-Neu5Ac-(2<arrow>right</arrow>3)]-<stereo>beta</stereo>-<stereo>D</stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</ste reo>-Glucosyl unit attached to the Cer(d18:1/20:0). ChEBI CHEBI:84657
      A sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). ChEBI CHEBI:84657
      A sialopentaosylceramide consisting of alpha-Neu5Ac-(2right3)-beta-D-Gal-(1right3)-beta-D-GalNAc-(1right4)-[alpha-Neu5Ac-(2right3)]-beta-D-Gal-(1right4)-beta-D-Glucosyl unit attached to the Cer(d18:1/ 20:0). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84657

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1732.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 309.0±6.0 kJ/mol
Flash Point: 1001.3±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 455.7±0.4 cm3
#H bond acceptors: 43
#H bond donors: 25
#Freely Rotating Bonds: 61
#Rule of 5 Violations: 4
ACD/LogP: 10.31
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 686 Å2
Polarizability: 180.7±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 1330.0±5.0 cm3

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