ChemSpider 2D Image | (4aS,6R,8aS)-11-{7-[(3,5-Dimethyladamantan-1-yl)amino]heptyl}-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-{7-[(3,5-Dimethyladamantan-1-yl)amino]heptyl}-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 ID28668925

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(4aS,6R,8aS)-11-{7-[(3,5-Dimethyladamantan-1-yl)amino]heptyl}-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-{7-[(3,5-Dimethyladamantan-1-yl)amino]heptyl}-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-{7-[(3,5-Diméthyladamantan-1-yl)amino]heptyl}-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-[7-[(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)amino]heptyl]-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: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 11.11
ACD/KOC (pH 7.4): 18.44
Polar Surface Area: 54 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 467.2±5.0 cm3

Click to predict properties on the Chemicalize site


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