ChemSpider 2D Image | N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide | C37H55N3O6

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

  • Molecular FormulaC37H55N3O6
  • Average mass637.849 Da
  • Monoisotopic mass637.409058 Da
  • ChemSpider ID58169657

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Cyclohexanecarboxamide, N-[(2S,8S,9R)-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-8-[[[(4-methoxyphenyl)methyl]methylamino]methyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodioxaazacycl otetradecin-14-yl]- [ACD/Index Name]
N-[(2S,8S,9R)-11-[(2R)-1-Hydroxy-2-propanyl]-8-{[(4-methoxybenzyl)(methyl)amino]methyl}-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl]cyclohexancarbox amid [German] [ACD/IUPAC Name]
N-[(2S,8S,9R)-11-[(2R)-1-Hydroxy-2-propanyl]-8-{[(4-methoxybenzyl)(methyl)amino]methyl}-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl]cyclohexanecarbo xamide [ACD/IUPAC Name]
N-[(2S,8S,9R)-11-[(2R)-1-Hydroxy-2-propanyl]-8-{[(4-méthoxybenzyl)(méthyl)amino]méthyl}-2,9-diméthyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl]cyclohexanecarbo xamide [French] [ACD/IUPAC Name]
N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 797.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 435.9±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 181.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 13.50
ACD/KOC (pH 5.5): 47.95
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 687.26
ACD/KOC (pH 7.4): 2441.46
Polar Surface Area: 101 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 579.1±3.0 cm3

Click to predict properties on the Chemicalize site


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