ChemSpider 2D Image | 4-chloro-N-[(3R,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-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 | C35H44Cl3N3O6S

4-chloro-N-[(3R,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-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 FormulaC35H44Cl3N3O6S
  • Average mass741.164 Da
  • Monoisotopic mass739.201660 Da
  • ChemSpider ID29407500

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Chlor-N-{(2R,8S,9R)-8-{[(3,4-dichlorbenzyl)(methyl)amino]methyl}-11-[(2S)-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}benzol sulfonamid [German] [ACD/IUPAC Name]
4-chloro-N-[(3R,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-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
4-Chloro-N-{(2R,8S,9R)-8-{[(3,4-dichlorobenzyl)(methyl)amino]methyl}-11-[(2S)-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}benz enesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{(2R,8S,9R)-8-{[(3,4-dichlorobenzyl)(méthyl)amino]méthyl}-11-[(2S)-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}benz ènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[(2R,8S,9R)-8-[[[(3,4-dichlorophenyl)methyl]methylamino]methyl]-3,4,5,6,9,10,11,12-octahydro-11-[(1S)-2-hydroxy-1-methylethyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodiox aazacyclotetradecin-14-yl]- [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: 818.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 448.9±37.1 °C
Index of Refraction: 1.573
Molar Refractivity: 192.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 1910.80
ACD/KOC (pH 5.5): 2746.69
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 44014.93
ACD/KOC (pH 7.4): 63269.61
Polar Surface Area: 117 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 584.4±3.0 cm3

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