ChemSpider 2D Image | (1S,13S)-2-Benzoyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one | C33H43N7O3

(1S,13S)-2-Benzoyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one

  • Molecular FormulaC33H43N7O3
  • Average mass585.740 Da
  • Monoisotopic mass585.342712 Da
  • ChemSpider ID71349662

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13S)-2-Benzoyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-on [German] [ACD/IUPAC Name]
(1S,13S)-2-Benzoyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one [ACD/IUPAC Name]
(1S,13S)-2-Benzoyl-14-[(3-méthyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylméthyl)-2,6,11,14-tétraazabicyclo[11.2.1]hexadécan-12-one [French] [ACD/IUPAC Name]
2,6,11,14-Tetraazabicyclo[11.2.1]hexadecan-12-one, 2-benzoyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-, (1S,13S)- [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: 807.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 442.0±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 169.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.97
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.00
ACD/KOC (pH 7.4): 160.67
Polar Surface Area: 104 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 467.6±7.0 cm3

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