ChemSpider 2D Image | (9aR,11R,12aS)-N-[2-(1H-Indol-3-yl)ethyl]-9-oxo-1-(3-phenylpropanoyl)tetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide | C32H40N4O3

(9aR,11R,12aS)-N-[2-(1H-Indol-3-yl)ethyl]-9-oxo-1-(3-phenylpropanoyl)tetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide

  • Molecular FormulaC32H40N4O3
  • Average mass528.685 Da
  • Monoisotopic mass528.310059 Da
  • ChemSpider ID53593047

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(9aR,11R,12aS)-N-[2-(1H-Indol-3-yl)ethyl]-9-oxo-1-(3-phenylpropanoyl)tetradecahydrocyclopenta[b][1,5]diazacycloundecin-11-carboxamid [German] [ACD/IUPAC Name]
(9aR,11R,12aS)-N-[2-(1H-Indol-3-yl)ethyl]-9-oxo-1-(3-phenylpropanoyl)tetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide [ACD/IUPAC Name]
(9aR,11R,12aS)-N-[2-(1H-Indol-3-yl)éthyl]-9-oxo-1-(3-phénylpropanoyl)tétradécahydrocyclopenta[b][1,5]diazacycloundécine-11-carboxamide [French] [ACD/IUPAC Name]
Cyclopenta[b][1,5]diazacycloundecine-11-carboxamide, tetradecahydro-N-[2-(1H-indol-3-yl)ethyl]-9-oxo-1-(1-oxo-3-phenylpropyl)-, (9aR,11R,12aS)- [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: 866.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 477.6±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 153.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 867.74
ACD/KOC (pH 5.5): 4414.69
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 867.74
ACD/KOC (pH 7.4): 4414.69
Polar Surface Area: 94 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 451.1±3.0 cm3

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