ChemSpider 2D Image | (4aR,5R,7R,8aR)-5-{[(1R,2R,5S,7R,9R,11R,13R,17R)-11,14-Dimethyl-6,14-diazatetracyclo[7.6.2.0~2,7~.0~13,17~]heptadec-5-yl]methyl}-7-methyloctahydro-1(2H)-quinolinecarbaldehyde | C29H49N3O

(4aR,5R,7R,8aR)-5-{[(1R,2R,5S,7R,9R,11R,13R,17R)-11,14-Dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-5-yl]methyl}-7-methyloctahydro-1(2H)-quinolinecarbaldehyde

  • Molecular FormulaC29H49N3O
  • Average mass455.719 Da
  • Monoisotopic mass455.387573 Da
  • ChemSpider ID24713918

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4aR,5R,7R,8aR)-5-{[(1R,2R,5S,7R,9R,11R,13R,17R)-11,14-Dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-5-yl]methyl}-7-methyloctahydro-1(2H)-chinolincarbaldehyd [German] [ACD/IUPAC Name]
(4aR,5R,7R,8aR)-5-{[(1R,2R,5S,7R,9R,11R,13R,17R)-11,14-Diméthyl-6,14-diazatétracyclo[7.6.2.02,7.013,17]heptadéc-5-yl]méthyl}-7-méthyloctahydro-1(2H)-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
(4aR,5R,7R,8aR)-5-{[(1R,2R,5S,7R,9R,11R,13R,17R)-11,14-Dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-5-yl]methyl}-7-methyloctahydro-1(2H)-quinolinecarbaldehyde [ACD/IUPAC Name]
1(2H)-Quinolinecarboxaldehyde, octahydro-7-methyl-5-[[(2S,4aR,5R,6aR,7R,9R,10aR,11aR)-tetradecahydro-9,12-dimethyl-7,5-(iminomethano)-1H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]-, (4aR,5R,7R,8a R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507157/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 584.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±23.2 °C
Index of Refraction: 1.532
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 36 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 441.4±3.0 cm3

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