ChemSpider 2D Image | (4aR,16aS)-5-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}-10-propyl-1,2,3,4,4a,5,6,7,8,9,10,16a-dodecahydro-11H-dibenzo[b,k][1,4,9]oxadiazacyclododecin-11-one | C31H36ClN3O4

(4aR,16aS)-5-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}-10-propyl-1,2,3,4,4a,5,6,7,8,9,10,16a-dodecahydro-11H-dibenzo[b,k][1,4,9]oxadiazacyclododecin-11-one

  • Molecular FormulaC31H36ClN3O4
  • Average mass550.088 Da
  • Monoisotopic mass549.239441 Da
  • ChemSpider ID80819293

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,16aS)-5-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}-10-propyl-1,2,3,4,4a,5,6,7,8,9,10,16a-dodecahydro-11H-dibenzo[b,k][1,4,9]oxadiazacyclododecin-11-one [ACD/IUPAC Name]
(4aR,16aS)-5-{[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}-10-propyl-1,2,3,4,4a,5,6,7,8,9,10,16a-dodécahydro-11H-dibenzo[b,k][1,4,9]oxadiazacyclododécin-11-one [French] [ACD/IUPAC Name]
(4aR,16aS)-5-{[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}-10-propyl-1,2,3,4,4a,5,6,7,8,9,10,16a-dodecahydro-11H-dibenzo[b,k][1,4,9]oxadiazacyclododecin-11-on [German] [ACD/IUPAC Name]
11H-Dibenz[b,k][1,4,9]oxadiazacyclododecin-11-one, 5-[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]-1,2,3,4,4a,5,6,7,8,9,10,16a-dodecahydro-10-propyl-, (4aR,16aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.3±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 150.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3938.03
ACD/KOC (pH 5.5): 13034.51
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3938.03
ACD/KOC (pH 7.4): 13034.51
Polar Surface Area: 76 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 465.0±3.0 cm3

Click to predict properties on the Chemicalize site


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