ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-methoxy-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 | C34H47N5O7

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-(1-methoxy-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 FormulaC34H47N5O7
  • Average mass637.766 Da
  • Monoisotopic mass637.347534 Da
  • ChemSpider ID8803239

  • 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-methoxy-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-méthoxy-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-methoxy-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-(1,4-dihydro-1-methoxy-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: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.44
ACD/KOC (pH 5.5): 332.85
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.44
ACD/KOC (pH 7.4): 332.85
Polar Surface Area: 154 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 506.2±5.0 cm3

Click to predict properties on the Chemicalize site


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