ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyrano nosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C67H121N3O26

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl 2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyrano nosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC67H121N3O26
  • Average mass1384.682 Da
  • Monoisotopic mass1383.823853 Da
  • ChemSpider ID8074293

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 23 of 23 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 2-acetamido-2-deoxy-β-D-galactopyranosyl-(1->4)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyrano nosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl-2-acetamido-2-desoxy-β-D-galactopyranosyl-(1->4)-[(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyra nonosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-β-D-galactopyranosyl-(1->4)-[(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->4)-β-D-gl ucopyranoside 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-[5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->;3)]-O-β-D-galactopyranos yl-(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->3)]-β-D-ga
(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->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside
G(M2) ganglioside
GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0)
Ganglioside GM2
ganglioside GM2 (18:0)
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  • Miscellaneous

    • Chemical Class:

      A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphin gosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. ChEBI CHEBI:60327
      A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1right4)-alpha-N-acetylneuramin; osyl-(2right3)-beta-D-galactosyl-(1right4)-beta-D-glucosyl-N-acylsphingosine in whi; ch the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60327
      A sialotriaosylceramide that is the <element>N</element>-octadecanoyl analogue of <element>N</element>-acetyl-<stereo>beta</stereo>-<stereo>D</stereo>-galactosaminyl-(1<arrow>right</arrow>4)-<stereo> alpha</stereo>-<element>N</element>-acetylneuraminosyl-(2<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-galactosyl-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-gl ucosyl-<element>N</element>-acylsphingosine. ChEBI CHEBI:60327

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1417.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 242.8±6.0 kJ/mol
Flash Point: 811.3±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 350.4±0.4 cm3
#H bond acceptors: 29
#H bond donors: 17
#Freely Rotating Bonds: 49
#Rule of 5 Violations: 4
ACD/LogP: 10.77
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 498.59
ACD/KOC (pH 5.5): 327.77
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 210.18
ACD/KOC (pH 7.4): 138.17
Polar Surface Area: 461 Å2
Polarizability: 138.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 1057.4±5.0 cm3

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