ChemSpider 2D Image | N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide | C35H45Cl2N3O6S

N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide

  • Molecular FormulaC35H45Cl2N3O6S
  • Average mass706.719 Da
  • Monoisotopic mass705.240601 Da
  • ChemSpider ID29400024

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzenesulfonamide, N-[(2S,8S,9S)-8-[[[(3,4-dichlorophenyl)methyl]methylamino]methyl]-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodioxaazacyclo tetradecin-14-yl]- [ACD/Index Name]
N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
N-{(2S,8S,9S)-8-{[(3,4-Dichlorbenzyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}benzolsulfonam id [German] [ACD/IUPAC Name]
N-{(2S,8S,9S)-8-{[(3,4-Dichlorobenzyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}benzenesulfon amide [ACD/IUPAC Name]
N-{(2S,8S,9S)-8-{[(3,4-Dichlorobenzyl)(méthyl)amino]méthyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-diméthyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl}benzènesulfon amide [French] [ACD/IUPAC 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: 805.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 440.6±37.1 °C
Index of Refraction: 1.570
Molar Refractivity: 187.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 715.82
ACD/KOC (pH 5.5): 1360.40
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 18112.88
ACD/KOC (pH 7.4): 34423.36
Polar Surface Area: 117 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 572.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement