ChemSpider 2D Image | (3bS,5S,9aS)-5-(2-Methyl-2-propanyl)-4,5,6,7,9,9a,10,15-octahydro-3bH-benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-5-ol | C25H31NO

(3bS,5S,9aS)-5-(2-Methyl-2-propanyl)-4,5,6,7,9,9a,10,15-octahydro-3bH-benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-5-ol

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID34246845

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3bS,5S,9aS)-5-(2-Methyl-2-propanyl)-4,5,6,7,9,9a,10,15-octahydro-3bH-benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isochinolin-5-ol [German] [ACD/IUPAC Name]
(3bS,5S,9aS)-5-(2-Méthyl-2-propanyl)-4,5,6,7,9,9a,10,15-octahydro-3bH-benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoléin-5-ol [French] [ACD/IUPAC Name]
(3bS,5S,9aS)-5-(2-Methyl-2-propanyl)-4,5,6,7,9,9a,10,15-octahydro-3bH-benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-5-ol [ACD/IUPAC Name]
5H-Benzo[5,6]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-5-ol, 5-(1,1-dimethylethyl)-3b,4,6,7,9,9a,10,15-octahydro-, (3bS,5S,9aS)- [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: 499.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 238.9±27.4 °C
Index of Refraction: 1.634
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 25.98
ACD/KOC (pH 5.5): 72.26
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1323.43
ACD/KOC (pH 7.4): 3680.56
Polar Surface Area: 23 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 310.3±5.0 cm3

Click to predict properties on the Chemicalize site


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