ChemSpider 2D Image | (4aS,6R,8aS)-11-(6-{4-[(Diethylamino)methyl]phenoxy}hexyl)-3-methoxy-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol | C33H46N2O4

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

  • Molecular FormulaC33H46N2O4
  • Average mass534.729 Da
  • Monoisotopic mass534.345764 Da
  • ChemSpider ID24698081

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,6R,8aS)-11-(6-{4-[(Diethylamino)methyl]phenoxy}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-{4-[(Diethylamino)methyl]phenoxy}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-{4-[(Diéthylamino)méthyl]phénoxy}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-[4-[(diethylamino)methyl]phenoxy]hexyl]-4a,5,9,10,11,12-hexahydro-3-methoxy-, (4aS,6R,8aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475887/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 659.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.4±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 14.97
Polar Surface Area: 54 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 455.8±5.0 cm3

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