ChemSpider 2D Image | (3S,6R,9S,15aS)-6-Benzyl-9-isobutyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C31H44N4O6

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

  • Molecular FormulaC31H44N4O6
  • Average mass568.704 Da
  • Monoisotopic mass568.326111 Da
  • ChemSpider ID29213853

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6R,9S,15aS)-6-Benzyl-9-isobutyl-3-{6-[(2S)-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)-6-Benzyl-9-isobutyl-3-{6-[(2S)-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)-6-Benzyl-9-isobutyl-3-{6-[(2S)-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-9-(2-methylpropyl)-3-[6-[(2S)-oxiranyl]-6-oxohexyl]-6-(phenylmethyl)-, (3S,6R,9S,15aS)- [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: 878.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 484.8±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 123.07
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 123.07
Polar Surface Area: 137 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 463.0±5.0 cm3

Click to predict properties on the Chemicalize site


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