ChemSpider 2D Image | (3S,6S,9S,14aR)-8-acetyl-9-(butan-2-yl)-6-(1H-indol-3-ylmethyl)-3-(6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione | C34H49N5O5

(3S,6S,9S,14aR)-8-acetyl-9-(butan-2-yl)-6-(1H-indol-3-ylmethyl)-3-(6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione

  • Molecular FormulaC34H49N5O5
  • Average mass607.783 Da
  • Monoisotopic mass607.373352 Da
  • ChemSpider ID23235379

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,14aR)-8-acetyl-9-(butan-2-yl)-6-(1H-indol-3-ylmethyl)-3-(6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione
(3S,6S,9S,14aR)-8-Acetyl-9-[(2S)-2-butanyl]-6-(1H-indol-3-ylmethyl)-3-(6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,10(5H)-trion [German] [ACD/IUPAC Name]
(3S,6S,9S,14aR)-8-Acetyl-9-[(2S)-2-butanyl]-6-(1H-indol-3-ylmethyl)-3-(6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione [ACD/IUPAC Name]
(3S,6S,9S,14aR)-8-Acétyl-9-[(2S)-2-butanyl]-6-(1H-indol-3-ylméthyl)-3-(6-oxooctyl)décahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,10(5H)-trione [French] [ACD/IUPAC Name]
pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione, 8-acetyldecahydro-6-(1H-indol-3-ylmethyl)-9-(1-methylpropyl)-3-(6-oxooctyl)-, (3S,6S,9S,14aR)-
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,10(5H)-trione, 8-acetyldecahydro-6-(1H-indol-3-ylmethyl)-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)-, (3S,6S,9S,14aR)- [ACD/Index Name]
(5S,8S,11S,13aR)-6-Acetyl-5-((S)-sec-butyl)-8-(1H-indol-3-ylmethyl)-11-(6-oxo-octyl)-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,10,13-trione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 897.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.5±3.0 kJ/mol
Flash Point: 496.5±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 170.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.60
ACD/KOC (pH 5.5): 260.05
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.60
ACD/KOC (pH 7.4): 260.05
Polar Surface Area: 132 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 502.6±5.0 cm3

Click to predict properties on the Chemicalize site


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