ChemSpider 2D Image | alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc | C31H52N2O23

α-Neup5Ac-(2->3)-β-D-Galp-(1->4)-[α-L-Fucp-(1->3)]-β-D-GlcpNAc

  • Molecular FormulaC31H52N2O23
  • Average mass820.744 Da
  • Monoisotopic mass820.296082 Da
  • ChemSpider ID23324733

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(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->4)-[6-deoxy-α-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-be ta-D-glucopyranose [ACD/IUPAC Name]
(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->;4)-[6-desoxy-α-L-galactopyranosyl-(1->3)]-2-acetamido-2-desoxy -β-D-glucopyranose [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->;4)-[6-désoxy-α-L-galactopyranosyl-(1->3)]-2-acétamido-2-désoxy -β-D-glucopyranose [French] [ACD/IUPAC Name]
5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-[6-deoxy-α-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-β-D-glucopyranose
α-Neup5Ac-(2->3)-β-D-Galp-(1->4)-[α-L-Fucp-(1->3)]-β-D-GlcpNAc
β-D-Glucopyranose, O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-O-[6-deoxy-α-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2- deoxy- [ACD/Index Name]
β-D-glucopyranose, O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-O-[6-deoxy-α-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-
(2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-4-yloxy)-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)-tetrahydro-2H-pyran-2-carboxylic acid
5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-[6-deoxy-α-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-β-D-glucopyranose
5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-[α-L-fucopyranosyl-(1->;3)]-2-acetamido-2-deoxy-β-D-glucopyranose
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  • Miscellaneous

    • Chemical Class:

      <stereo>alpha</stereo>-Neu<ringsugar>p</ringsugar>5Ac-(2<arrow>right</arrow>3)-<stereo>beta</stereo>-<stereo>D</stereo>-Gal<ringsugar>p</ringsugar>-(1<arrow>right</arrow>4)-[<stereo>alpha</stereo>-<st ereo>L</stereo>-Fuc<ringsugar>p</ringsugar>-(1<arrow>right</arrow>3)]-<stereo>D</stereo>-Glc<ringsugar>p</ringsugar>NAc in which the anomeric configuration of the reducing-end <element>N</element>-ace tyl-<stereo>beta</stereo>-<stereo>D</stereo>-glucosamine residue is <stereo>beta</stereo>. ChEBI CHEBI:71622
      alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. ChEBI CHEBI:71622
      alpha-Neup5Ac-(2right3)-beta-D-Galp-(1right4)-[alpha-L-Fucp-(1right3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-ace; tyl-beta-D-glucosamine residue is beta. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71622

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1279.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 215.8±6.0 kJ/mol
Flash Point: 727.7±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 25
#H bond donors: 15
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -6.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 403 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 104.9±5.0 dyne/cm
Molar Volume: 482.9±5.0 cm3

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