ChemSpider 2D Image | (3S,9R)-9-Benzyl-6,6-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone | C28H38N4O6

(3S,9R)-9-Benzyl-6,6-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone

  • Molecular FormulaC28H38N4O6
  • Average mass526.625 Da
  • Monoisotopic mass526.279114 Da
  • ChemSpider ID34978375

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S,9R)-9-Benzyl-6,6-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(3S,9R)-9-Benzyl-6,6-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(3S,9R)-9-Benzyl-6,6-diméthyl-3-[6-(2-oxiranyl)-6-oxohexyl]décahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone, decahydro-6,6-dimethyl-3-(6-oxiranyl-6-oxohexyl)-9-(phenylmethyl)-, (3S,9R)- [ACD/Index Name]
53342-16-8 [RN]
chlamydocin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 861.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 475.0±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.75
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.63
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.63
Polar Surface Area: 137 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 414.1±5.0 cm3

Click to predict properties on the Chemicalize site


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