ChemSpider 2D Image | 2-Acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido -2-deoxy-beta-D-glucopyranose | C42H71N3O31

2-Acetamido-2-deoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[α-D-mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1->4)-2-acetamido -2-deoxy-β-D-glucopyranose

  • Molecular FormulaC42H71N3O31
  • Average mass1114.015 Da
  • Monoisotopic mass1113.407104 Da
  • ChemSpider ID128920056

  • defined stereocentres - 30 of 30 defined stereocentres

More details:

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

2-Acetamido-2-deoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[α-D-mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1->4)-2-acetamido -2-deoxy-β-D-glucopyranose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[α-D-mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acetamido-2-desoxy-β-D-glucopyranosyl-(1->4)-2-acetami do-2-desoxy-β-D-glucopyranose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[α-D-mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acétamido-2-désoxy-β-D-glucopyranosyl-(1->4)-2-acétami do-2-désoxy-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->2)-O-α-D-mannopyranosyl-(1->3)-O-[α-D-mannopyranosyl-(1->;6)]-O-β-D-mannopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy- β-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy- [ACD/Index Name]
2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1->2)-α-D-manno-hexopyranosyl-(1->3)-[α-D-manno-hexopyranosyl-(1->6)]-β-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranoseGlcNAc(b1-2)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b)
GlcNAc(b1-2)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc
GlcNAcbeta1-2Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta
missing
O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->2)-O-α-D-mannopyranosyl-(1->3)-O-[α-D-mannopyranosyl-(1->;6)]-O-β-D-mannopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-β-D-glucopyranoseWURCS=2.0/3,6,5/[a2122h-1b1-52*NCC/3=O][a1122h-1b1-5][a1122h-1a1-5]/1-1-2-3-1-3/a4-b1b4-c1c3-d1c6-f1d2-e1
  • Miscellaneous

    • Chemical Class:

      An amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. ChEBI CHEBI:152391

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1519.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 263.4±6.0 kJ/mol
Flash Point: 872.5±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 34
#H bond donors: 20
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.72
ACD/LogD (pH 5.5): -5.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 533 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 109.6±5.0 dyne/cm
Molar Volume: 645.4±5.0 cm3

Click to predict properties on the Chemicalize site


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