ChemSpider 2D Image | 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-3-[4-(trifluoromethyl)phenyl]urea | C37H53F3N4O5

1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-3-[4-(trifluoromethyl)phenyl]urea

  • Molecular FormulaC37H53F3N4O5
  • Average mass690.836 Da
  • Monoisotopic mass690.396790 Da
  • ChemSpider ID29406867

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-3-[4-(trifluoromethyl)phenyl]urea
1-{(2S,8S,9R)-8-{[(Cyclohexylmethyl)(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}-3-[4-(trifluor methyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-{(2S,8S,9R)-8-{[(Cyclohexylmethyl)(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}-3-[4-(trifluor omethyl)phenyl]urea [ACD/IUPAC Name]
1-{(2S,8S,9R)-8-{[(Cyclohexylméthyl)(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}-3-[4-(trifluor ométhyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[(2S,8S,9R)-8-[[(cyclohexylmethyl)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-benzodioxaazacyclotetradecin-14-yl]-N'-[4- (trifluoromethyl)phenyl]- [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: 709.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.7±32.9 °C
Index of Refraction: 1.534
Molar Refractivity: 185.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 120.96
ACD/KOC (pH 5.5): 162.28
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 3588.45
ACD/KOC (pH 7.4): 4813.98
Polar Surface Area: 103 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 595.2±3.0 cm3

Click to predict properties on the Chemicalize site


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