ChemSpider 2D Image | (3aR,4R,5R,6S,6aS)-4-Hydroxy-6-(hydroxymethyl)-2-(methylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-beta-D-allopyranosyl)-2-deoxy-beta- D-glucopyranoside | C25H42N4O14

(3aR,4R,5R,6S,6aS)-4-Hydroxy-6-(hydroxymethyl)-2-(methylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-β-D-allopyranosyl)-2-deoxy-β- D-glucopyranoside

  • Molecular FormulaC25H42N4O14
  • Average mass622.619 Da
  • Monoisotopic mass622.269775 Da
  • ChemSpider ID4450937

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(3aR,4R,5R,6S,6aS)-4-Hydroxy-6-(hydroxymethyl)-2-(methylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-β-D-allopyranosyl)-2-deoxy-β- D-glucopyranoside [ACD/IUPAC Name]
(3aR,4R,5R,6S,6aS)-4-Hydroxy-6-(hydroxymethyl)-2-(methylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl-2-acetamido-4-O-(2-acetamido-2-desoxy-6-O-methyl-β-D-allopyranosyl)-2-desoxy-bet a-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Acétamido-4-O-(2-acétamido-2-désoxy-6-O-méthyl-β-D-allopyranosyl)-2-désoxy-β-D-glucopyranoside de (3aR,4R,5R,6S,6aS)-4-hydroxy-6-(hydroxyméthyl)-2-(méthylamino)-4,5,6,6a-tétrahydro-3aH-cyclope nta[d][1,3]oxazol-5-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3aR,4R,5R,6S,6aS)-3a,5,6,6a-tetrahydro-4-hydroxy-6-(hydroxymethyl)-2-(methylamino)-4H-cyclopent[d]oxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-6-O-methyl-β-D-al lopyranosyl]-2-deoxy- [ACD/Index Name]
NA1-(1-4)NAG-(1-4)ALI

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1045.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 173.1±6.0 kJ/mol
Flash Point: 585.9±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 134.2±0.5 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.41
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 259 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 352.6±7.0 cm3

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