ChemSpider 2D Image | (4aS,6R,8aS)-11-[3-({3-[(3,5-Dimethyladamantan-1-yl)amino]propyl}amino)propyl]-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol | C34H51N3O3

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

  • Molecular FormulaC34H51N3O3
  • Average mass549.787 Da
  • Monoisotopic mass549.393066 Da
  • ChemSpider ID28664297

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(4aS,6R,8aS)-11-[3-({3-[(3,5-Dimethyladamantan-1-yl)amino]propyl}amino)propyl]-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-[3-({3-[(3,5-Dimethyladamantan-1-yl)amino]propyl}amino)propyl]-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-[3-({3-[(3,5-Diméthyladamantan-1-yl)amino]propyl}amino)propyl]-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-[3-[[3-[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)amino]propyl]amino]propyl]-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: 677.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.5±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 458.6±5.0 cm3

Click to predict properties on the Chemicalize site


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