ChemSpider 2D Image | (3S,6R,9S,15aS)-9-[(2S)-2-Butanyl]-6-(4-methoxybenzyl)-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C32H46N4O7

(3S,6R,9S,15aS)-9-[(2S)-2-Butanyl]-6-(4-methoxybenzyl)-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

  • Molecular FormulaC32H46N4O7
  • Average mass598.730 Da
  • Monoisotopic mass598.336670 Da
  • ChemSpider ID9888849
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3S,6R,9S,15aS)-9-[(2S)-2-Butanyl]-6-(4-methoxybenzyl)-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6R,9S,15aS)-9-[(2S)-2-Butanyl]-6-(4-methoxybenzyl)-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6R,9S,15aS)-9-[(2S)-2-Butanyl]-6-(4-méthoxybenzyl)-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-6-[(4-methoxyphenyl)methyl]-9-[(1S)-1-methylpropyl]-3-(6-oxiranyl-6-oxohexyl)-, (3S,6R,9S,15aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 898.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 497.3±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 62.46
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.46
Polar Surface Area: 146 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 484.5±5.0 cm3

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