ChemSpider 2D Image | (1S,13S)-14-(Methoxyacetyl)-2-(3-methylbutanoyl)-6-[4-(2-pyridinyl)benzyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one | C32H45N5O4

(1S,13S)-14-(Methoxyacetyl)-2-(3-methylbutanoyl)-6-[4-(2-pyridinyl)benzyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID71348331

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13S)-14-(2-Méthoxyacétyl)-2-(3-méthylbutanoyl)-6-[4-(2-pyridinyl)benzyl]-2,6,11,14-tétraazabicyclo[11.2.1]hexadécan-12-one [French] [ACD/IUPAC Name]
(1S,13S)-14-(Methoxyacetyl)-2-(3-methylbutanoyl)-6-[4-(2-pyridinyl)benzyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-on [German] [ACD/IUPAC Name]
(1S,13S)-14-(Methoxyacetyl)-2-(3-methylbutanoyl)-6-[4-(2-pyridinyl)benzyl]-2,6,11,14-tetraazabicyclo[11.2.1]hexadecan-12-one [ACD/IUPAC Name]
2,6,11,14-Tetraazabicyclo[11.2.1]hexadecan-12-one, 14-(2-methoxyacetyl)-2-(3-methyl-1-oxobutyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, (1S,13S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 778.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 424.3±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 158.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.72
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 26.55
ACD/KOC (pH 7.4): 248.07
Polar Surface Area: 95 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 502.7±3.0 cm3

Click to predict properties on the Chemicalize site


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