ChemSpider 2D Image | (5xi,6R)-5-Acetamido-6-[(1S,2R)-2-acetoxy-1,3-dihydroxypropyl]-3,5-dideoxy-beta-D-glycero-hex-2-ulopyranosonic acid | C13H21NO10

(5ξ,6R)-5-Acetamido-6-[(1S,2R)-2-acetoxy-1,3-dihydroxypropyl]-3,5-dideoxy-β-D-glycero-hex-2-ulopyranosonic acid

  • Molecular FormulaC13H21NO10
  • Average mass351.306 Da
  • Monoisotopic mass351.116547 Da
  • ChemSpider ID68024160

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5ξ,6R)-5-Acetamido-6-[(1S,2R)-2-acetoxy-1,3-dihydroxypropyl]-3,5-dideoxy-β-D-glycero-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(5ξ,6R)-5-Acetamido-6-[(1S,2R)-2-acetoxy-1,3-dihydroxypropyl]-3,5-didesoxy-β-D-glycero-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
Acide (5ξ,6R)-5-acétamido-6-[(1S,2R)-2-acétoxy-1,3-dihydroxypropyl]-3,5-didésoxy-β-D-glycéro-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
β-D-gluco-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, 8-acetate, (5ξ)- [ACD/Index Name]
8-O-Acetyl-N-acetylneuraminic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 758.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.0±6.0 kJ/mol
Flash Point: 412.3±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 75.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -5.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 226.1±5.0 cm3

Click to predict properties on the Chemicalize site


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