ChemSpider 2D Image | 2-Cyano-N-({(6R,7R)-9-[(2S)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-N-methylbenzenesulfonamide | C23H32N6O5S

2-Cyano-N-({(6R,7R)-9-[(2S)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-N-methylbenzenesulfonamide

  • Molecular FormulaC23H32N6O5S
  • Average mass504.602 Da
  • Monoisotopic mass504.215485 Da
  • ChemSpider ID26626935

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Cyan-N-({(6R,7R)-9-[(2S)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
2-Cyano-N-({(6R,7R)-9-[(2S)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-N-methylbenzenesulfonamide [ACD/IUPAC Name]
2-Cyano-N-({(6R,7R)-9-[(2S)-1-hydroxy-2-propanyl]-7-méthyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododécin-6-yl}méthyl)-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-cyano-N-methyl-N-[[(6R,7R)-6,7,8,9,10,11,12,13-octahydro-9-[(1S)-2-hydroxy-1-methylethyl]-7-methyl-10-oxo-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 766.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 417.4±35.7 °C
Index of Refraction: 1.630
Molar Refractivity: 133.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.45
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.45
Polar Surface Area: 150 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 374.2±7.0 cm3

Click to predict properties on the Chemicalize site


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