ChemSpider 2D Image | (4aS,6R,8aS)-11-{6-[(3,5-Dimethyladamantan-1-yl)(methyl)amino]hexyl}-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol | C35H52N2O3

(4aS,6R,8aS)-11-{6-[(3,5-Dimethyladamantan-1-yl)(methyl)amino]hexyl}-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol

  • Molecular FormulaC35H52N2O3
  • Average mass548.799 Da
  • Monoisotopic mass548.397766 Da
  • ChemSpider ID28666133

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(4aS,6R,8aS)-11-{6-[(3,5-Dimethyladamantan-1-yl)(methyl)amino]hexyl}-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol [ACD/IUPAC Name]
(4aS,6R,8aS)-11-{6-[(3,5-Dimethyladamantan-1-yl)(methyl)amino]hexyl}-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol [German] [ACD/IUPAC Name]
(4aS,6R,8aS)-11-{6-[(3,5-Diméthyladamantan-1-yl)(méthyl)amino]hexyl}-3-méthoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazépin-6-ol [French] [ACD/IUPAC Name]
6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 11-[6-[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)methylamino]hexyl]-4a,5,9,10,11,12-hexahydro-3-methoxy-, (4aS,6R,8aS)- [ACD/Index 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: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 346.3±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 161.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 5.83
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 31.22
ACD/KOC (pH 7.4): 52.72
Polar Surface Area: 45 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 466.1±5.0 cm3

Click to predict properties on the Chemicalize site


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