ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-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-ulopyran onosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | C65H117N3O26

(2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-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-ulopyran onosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside

  • Molecular FormulaC65H117N3O26
  • Average mass1356.629 Da
  • Monoisotopic mass1355.792480 Da
  • ChemSpider ID76963311

  • 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-(palmitoylamino)-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-ulopyran onosyl-(2->3)]-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(palmitoylamino)-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-ulopyr anonosyl-(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-(palmitoylamino)-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Hexadecanamide, 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]
GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0)
ganglioside GM2 (16:0)
GM2(d18:1/16:0)
β-D-GalNAc-(1->4)-[α-Neu5Ac-(2->3)]-β-D-Gal-(1->4)-β-D-Glc-(1<-&gt;1)-N-hexadecanoylsphingosine
β-D-GalNAc-(1->4)-[α-Neu5Ac-(2->3)]-β-D-Gal-(1->4)-β-D-Glc-(1<-&gt;1')-N-hexadecanoylsphingosine
  • 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 sphing osine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2. ChEBI CHEBI:141459
      A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1right4)-alpha-N-acetylneuramino; syl-(2right3)-beta-D-galactosyl-(1right4)-beta-D-glucosyl-N-acylsphingosine in whic; h the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141459

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1412.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 241.7±6.0 kJ/mol
Flash Point: 807.8±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 341.2±0.4 cm3
#H bond acceptors: 29
#H bond donors: 17
#Freely Rotating Bonds: 47
#Rule of 5 Violations: 4
ACD/LogP: 9.88
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 145.22
ACD/KOC (pH 5.5): 135.55
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 61.22
ACD/KOC (pH 7.4): 57.14
Polar Surface Area: 461 Å2
Polarizability: 135.2±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 1025.7±5.0 cm3

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