ChemSpider 2D Image | (3aS,4S,5S,6S,6aR)-4-Hydroxy-6-(hydroxymethyl)-2-(methylimino)hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranosyl)-2-deoxy-alpha-D-gulopyra noside | C25H42N4O14

(3aS,4S,5S,6S,6aR)-4-Hydroxy-6-(hydroxymethyl)-2-(methylimino)hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-α-D-allopyranosyl)-2-deoxy-α-D-gulopyra noside

  • Molecular FormulaC25H42N4O14
  • Average mass622.619 Da
  • Monoisotopic mass622.269775 Da
  • ChemSpider ID59701241

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(3aS,4S,5S,6S,6aR)-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-α-D-allopyranosyl)-2-deoxy-alph a-D-gulopyranoside [ACD/IUPAC Name]
(3aS,4S,5S,6S,6aR)-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-α-D-allopyranosyl)-2-desoxy-al pha-D-gulopyranosid [German] [ACD/IUPAC Name]
(3aS,4S,5S,6S,6aR)-4-Hydroxy-6-(hydroxymethyl)-2-(methylimino)hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-methyl-α-D-allopyranosyl)-2-deoxy-α-D-gulopyra noside [ACD/IUPAC Name]
(3aS,4S,5S,6S,6aR)-4-Hydroxy-6-(hydroxymethyl)-2-(methylimino)hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl-2-acetamido-4-O-(2-acetamido-2-desoxy-6-O-methyl-α-D-allopyranosyl)-2-desoxy-α-D-gulopy ranosid [German] [ACD/IUPAC Name]
2-Acétamido-4-O-(2-acétamido-2-désoxy-6-O-méthyl-α-D-allopyranosyl)-2-désoxy-α-D-gulopyranoside de (3aS,4S,5S,6S,6aR)-4-hydroxy-6-(hydroxyméthyl)-2-(méthylamino)-4,5,6,6a-tétrahydro-3aH-cyclop enta[d][1,3]oxazol-5-yle [French] [ACD/IUPAC Name]
2-Acétamido-4-O-(2-acétamido-2-désoxy-6-O-méthyl-α-D-allopyranosyl)-2-désoxy-α-D-gulopyranoside de (3aS,4S,5S,6S,6aR)-4-hydroxy-6-(hydroxyméthyl)-2-(méthylimino)hexahydro-2H-cyclopenta[d][1,3] oxazol-5-yle [French] [ACD/IUPAC Name]
α-D-Gulopyranoside, (3aS,4S,5S,6S,6aR)-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-α-D-a llopyranosyl]-2-deoxy- [ACD/Index Name]
α-D-Gulopyranoside, (3aS,4S,5S,6S,6aR)-hexahydro-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-2H-cyclopent[d]oxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-6-O-methyl-α-D-allopyranosy l]-2-deoxy- [ACD/Index Name]
Glucoallosamidin B

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: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.78
ACD/LogD (pH 5.5): -4.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
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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