ChemSpider 2D Image | (3S,4aR,13bR)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol | C25H31NO

(3S,4aR,13bR)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID21258052

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,4aR,13bR)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isochinolin-3-ol [German] [ACD/IUPAC Name]
(3S,4aR,13bR)-3-(2-Méthyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoléin-3-ol [French] [ACD/IUPAC Name]
(3S,4aR,13bR)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol [ACD/IUPAC Name]
1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3S,4aR,13bR)- [ACD/Index Name]
(1R,6S,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
(3S,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
Butaclamol [INN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479587/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 239.9±25.4 °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: 5.63
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 43.57
ACD/KOC (pH 5.5): 114.56
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 2198.87
ACD/KOC (pH 7.4): 5782.13
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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