ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihyd roxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C78H138N4O34

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihyd roxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC78H138N4O34
  • Average mass1675.937 Da
  • Monoisotopic mass1674.919189 Da
  • ChemSpider ID9204908

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 29 of 29 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihyd roxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2->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-(stearoylamino)-4-octadecen-1-yl-(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihy droxypropyl]-3,5-didesoxy-β-L-threo-hex-2-ulopyranonosyl-(2->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-6-[(1S,2R)-2-({(6R)-5-acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-didésoxy-β-L-thréo-hex-2-ulopyranono syl-(2->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-(stearoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Octadecanamide, N-[(1S,2R,3E)-1-[[[O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1->4)-O-[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->8)-5-(acetylamino)-3,5-di deoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)]-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-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl N-acetyl-β-D-galactosaminyl-(1->4)-[N-acetyl-α-neuraminosyl-(2->8)-N-acetyl-α-neuraminosyl-(2->3)]-β-D-galactosyl-(1->4)-β-D-glucosyl--(1<->1')-N-stearoylsphingosineβ--GalNAc-(1->4)-[α-Neu5Ac-(2->8)-α-Neu5Ac-(2->3)]-β-D-Gal-(1->4)-β-D-Glc-(1<->1')-N-stearoylsphingosine
GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)
Ganglioside GD2
GD2(d18:1/18:0)
missing
More...
  • Miscellaneous

    • Chemical Class:

      A sialotriaosylceramide consisting of the pentasaccharide <stereo>beta</stereo>-<stereo>D</stereo>-GalNAc-(1<arrow>right</arrow>4)-[<stereo>alpha</stereo>-Neu5Ac-(2<arrow>right</arrow>8)-<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</stereo>-Glc attached to the primary hydroxy function o f a ceramide in which the acyl function on nitrogen is stearoyl. ChEBI CHEBI:87516
      A sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a cera mide in which the acyl function on nitrogen is stearoyl. ChEBI CHEBI:87516
      A sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1right4)-[alpha-Neu5Ac-(2right8)-alpha; -Neu5Ac-(2right3)]-beta-D-Gal-(1right4)-beta-D-Glc attached to the primary hydroxy func tion o; f a ceramide in which the acyl function on nitrogen is stearoyl. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87516

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1631.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 287.1±6.0 kJ/mol
Flash Point: 940.5±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 412.7±0.4 cm3
#H bond acceptors: 38
#H bond donors: 22
#Freely Rotating Bonds: 56
#Rule of 5 Violations: 4
ACD/LogP: 10.28
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 3.09
Polar Surface Area: 607 Å2
Polarizability: 163.6±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 1216.5±5.0 cm3

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