ChemSpider 2D Image | N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide | C28H37N5O5S

N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide

  • Molecular FormulaC28H37N5O5S
  • Average mass555.689 Da
  • Monoisotopic mass555.251526 Da
  • ChemSpider ID28654276

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[1,1'-Biphenyl]-4-sulfonamide, 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]
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-methyl-4-biphenylsulfonamid [German] [ACD/IUPAC Name]
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-methyl-4-biphenylsulfonamide [ACD/IUPAC Name]
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-méthyl-4-biphénylsulfonamide [French] [ACD/IUPAC Name]
N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 777.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 424.2±35.7 °C
Index of Refraction: 1.625
Molar Refractivity: 151.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.79
ACD/KOC (pH 5.5): 778.19
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.79
ACD/KOC (pH 7.4): 778.23
Polar Surface Area: 126 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 429.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement