ChemSpider 2D Image | N-(3,5-Dimethyladamantan-1-yl)-5-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]pentanamide | C33H46N2O4

N-(3,5-Dimethyladamantan-1-yl)-5-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]pentanamide

  • Molecular FormulaC33H46N2O4
  • Average mass534.729 Da
  • Monoisotopic mass534.345764 Da
  • ChemSpider ID28667679

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

6H-Benzofuro[3a,3,2-ef][2]benzazepine-11(12H)-pentanamide, N-(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-, (4aS,6R,8aS)- [ACD/Index Name]
N-(3,5-Dimethyladamantan-1-yl)-5-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]pentanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethyladamantan-1-yl)-5-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]pentanamide [ACD/IUPAC Name]
N-(3,5-Diméthyladamantan-1-yl)-5-[(4aS,6R,8aS)-6-hydroxy-3-méthoxy-5,6,9,10-tétrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazépin-11(12H)-yl]pentanamide [French] [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: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 11.94
ACD/KOC (pH 5.5): 46.46
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 596.54
ACD/KOC (pH 7.4): 2321.18
Polar Surface Area: 71 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 431.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement