ChemSpider 2D Image | N-{(1S,2S,8S,8aS)-7-[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-oxo-2-propanyl]-8-hydroxy-1,4a-dimethyldecahydro-2-naphthalenyl}isonicotinamide | C31H43N3O5

N-{(1S,2S,8S,8aS)-7-[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-oxo-2-propanyl]-8-hydroxy-1,4a-dimethyldecahydro-2-naphthalenyl}isonicotinamide

  • Molecular FormulaC31H43N3O5
  • Average mass537.690 Da
  • Monoisotopic mass537.320251 Da
  • ChemSpider ID22806026

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

4-Pyridinecarboxamide, N-[(1S,2S,8S,8aS)-7-[(1S)-2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-methyl-2-oxoethyl]decahydro-8-hydroxy-1,4a-dimethyl-2-naphthalenyl]- [ACD/Index Name]
N-{(1S,2S,8S,8aS)-7-[(2S)-1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-1-oxo-2-propanyl]-8-hydroxy-1,4a-diméthyldécahydro-2-naphtalényl}isonicotinamide [French] [ACD/IUPAC Name]
N-{(1S,2S,8S,8aS)-7-[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-oxo-2-propanyl]-8-hydroxy-1,4a-dimethyldecahydro-2-naphthalenyl}isonicotinamide [ACD/IUPAC Name]
N-{(1S,2S,8S,8aS)-7-[(2S)-1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-oxo-2-propanyl]-8-hydroxy-1,4a-dimethyldecahydro-2-naphthalinyl}isonicotinamid [German] [ACD/IUPAC 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: 768.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 418.3±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 150.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.02
ACD/KOC (pH 5.5): 1353.71
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.54
ACD/KOC (pH 7.4): 1366.05
Polar Surface Area: 110 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 451.4±5.0 cm3

Click to predict properties on the Chemicalize site


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