ChemSpider 2D Image | (1S,9aR,11aS)-N-[2,5-Bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide | C27H30F6N2O2

(1S,9aR,11aS)-N-[2,5-Bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide

  • Molecular FormulaC27H30F6N2O2
  • Average mass528.530 Da
  • Monoisotopic mass528.221130 Da
  • ChemSpider ID8590018
  • defined stereocentres - 3 of 6 defined stereocentres


More details:






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

(1S,9aR,11aS)-N-[2,5-Bis(trifluormethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridin-1-carboxamid [German] [ACD/IUPAC Name]
(1S,9aR,11aS)-N-[2,5-Bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide [ACD/IUPAC Name]
(1S,9aR,11aS)-N-[2,5-Bis(trifluorométhyl)phényl]-9a,11a-diméthyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-cyclopenta[i]phénanthridine-1-carboxamide [French] [ACD/IUPAC Name]
1H-Cyclopenta[i]phenanthridine-1-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-9a,11a-dimethyl-7-oxo-, (1S,9aR,11aS)- [ACD/Index Name]
(1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid (2,5-bis-trifluoromethyl-phenyl)-amide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1439.59
ACD/KOC (pH 5.5): 5152.33
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2950.64
ACD/KOC (pH 7.4): 10560.37
Polar Surface Area: 58 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 391.9±5.0 cm3

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