ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-ethyl-4-oxo-1,4-dihydro-3-quinolinyl)-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C35H49N5O6

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-ethyl-4-oxo-1,4-dihydro-3-quinolinyl)-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID8921970

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-ethyl-4-oxo-1,4-dihydro-3-chinolinyl)-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-éthyl-4-oxo-1,4-dihydro-3-quinoléinyl)-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-ethyl-4-oxo-1,4-dihydro-3-quinolinyl)-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, 6-(1-ethyl-1,4-dihydro-4-oxo-3-quinolinyl)octahydro-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)-, (3S,6S,9S,15aR)- [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: 907.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 502.7±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.89
ACD/KOC (pH 5.5): 529.86
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.90
ACD/KOC (pH 7.4): 530.01
Polar Surface Area: 145 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 516.3±5.0 cm3

Click to predict properties on the Chemicalize site


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