ChemSpider 2D Image | 4-chloro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide | C28H40ClN3O6S

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

  • Molecular FormulaC28H40ClN3O6S
  • Average mass582.152 Da
  • Monoisotopic mass581.232605 Da
  • ChemSpider ID29406049

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Chlor-N-{(2R,8R,9R)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-chloro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
4-Chloro-N-{(2R,8R,9R)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-{(2R,8R,9R)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-diméthyl-8-[(méthylamino)méthyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[(2R,8R,9R)-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetradecin-14-yl]- [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: 730.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.4±35.7 °C
Index of Refraction: 1.545
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 15.91
Polar Surface Area: 126 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 484.9±3.0 cm3

Click to predict properties on the Chemicalize site


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