ChemSpider 2D Image | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide | C62H104N4O46

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

  • Molecular FormulaC62H104N4O46
  • Average mass1641.488 Da
  • Monoisotopic mass1640.592163 Da
  • ChemSpider ID8278586

  • defined stereocentres - 44 of 45 defined stereocentres

More details:

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

β-D-Galactopyranosyl-(1->4)-2-acetamido-2-desoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[β-D-galactopyranosyl-(1->4)-2-acetamido-2-desoxy-β-D-glucopyranosyl-(1->2)-α-D -mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acetamido-2-desoxy-β-D-glucopyranosyl-(1->4)-2-acetamido-2-desoxy-D-glucopyranose [German] [ACD/IUPAC Name]
β-D-Galactopyranosyl-(1->4)-2-acétamido-2-désoxy-β-D-glucopyranosyl-(1->2)-α-D-mannopyranosyl-(1->3)-[β-D-galactopyranosyl-(1->4)-2-acétamido-2-désoxy-β-D-glucopyranosyl-(1->2)-α-D -mannopyranosyl-(1->6)]-β-D-mannopyranosyl-(1->4)-2-acétamido-2-désoxy-β-D-glucopyranosyl-(1->4)-2-acétamido-2-désoxy-D-glucopyranose [French] [ACD/IUPAC Name]
Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc
missing
β-D-Gal-(1->4)-β-D-GlcNAc-(1->2)-α-D-Man-(1->3)-[β-D-Gal-(1->4)-β-D-GlcNAc-(1->2)-α-D-Man-(1->6)]-β-D-Man-(1->4)-β-D-GlcNAc-(1->4)-D-GlcNAc
  • Miscellaneous

    • Chemical Class:

      A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-Gal-(1->4)-beta-D-GlcNAc-(1 ->2)-alpha-D-Man groups. ChEBI CHEBI:152845

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 352.8±0.4 cm3
#H bond acceptors: 50
#H bond donors: 29
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: -8.51
ACD/LogD (pH 5.5): -9.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 779 Å2
Polarizability: 139.9±0.5 10-24cm3
Surface Tension: 117.2±5.0 dyne/cm
Molar Volume: 930.6±5.0 cm3

Click to predict properties on the Chemicalize site


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