ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,3aS,3bS,9aR,9bS,11aS)-1-[(dicyclohexylmethyl)carbamoyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydro-5H-cyclopenta[i]phenanthridine-5-carboxylate | C37H58N2O4

2-Methyl-2-propanyl (1S,3aS,3bS,9aR,9bS,11aS)-1-[(dicyclohexylmethyl)carbamoyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydro-5H-cyclopenta[i]phenanthridine-5-carboxylate

  • Molecular FormulaC37H58N2O4
  • Average mass594.867 Da
  • Monoisotopic mass594.439636 Da
  • ChemSpider ID8659042

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aS,3bS,9aR,9bS,11aS)-1-[(Dicyclohexylméthyl)carbamoyl]-9a,11a-diméthyl-7-oxo-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tétradécahydro-5H-cyclopenta[i]phénanthridine-5-carboxylate de 2-méthyl-2-propanyl e [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1S,3aS,3bS,9aR,9bS,11aS)-1-[(dicyclohexylmethyl)carbamoyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydro-5H-cyclopenta[i]phenanthridine-5-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1S,3aS,3bS,9aR,9bS,11aS)-1-[(dicyclohexylmethyl)carbamoyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydro-5H-cyclopenta[i]phenanthridin-5-carboxylat [German] [ACD/IUPAC Name]
5H-Cyclopenta[i]phenanthridine-5-carboxylic acid, 1-[[(dicyclohexylmethyl)amino]carbonyl]-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydro-9a,11a-dimethyl-7-oxo-, 1,1-dimethylethyl ester, (1S,3aS,3b S,9aR,9bS,11aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.1±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 170.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 156415.28
ACD/KOC (pH 5.5): 181820.20
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 156415.45
ACD/KOC (pH 7.4): 181820.39
Polar Surface Area: 76 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 527.9±5.0 cm3

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