ChemSpider 2D Image | (9R)-14-[(2-Butyl-1H-imidazol-4-yl)methyl]-9-isobutyl-18,19-dimethoxy-4,8,11,14-tetraazatricyclo[14.3.1.1~2,6~]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione | C31H42N6O4

(9R)-14-[(2-Butyl-1H-imidazol-4-yl)methyl]-9-isobutyl-18,19-dimethoxy-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione

  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID71275749

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9R)-14-[(2-Butyl-1H-imidazol-4-yl)methyl]-9-isobutyl-18,19-dimethoxy-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-7,10-dion [German] [ACD/IUPAC Name]
(9R)-14-[(2-Butyl-1H-imidazol-4-yl)methyl]-9-isobutyl-18,19-dimethoxy-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione [ACD/IUPAC Name]
(9R)-14-[(2-Butyl-1H-imidazol-4-yl)méthyl]-9-isobutyl-18,19-diméthoxy-4,8,11,14-tétraazatricyclo[14.3.1.12,6]hénicosa-1(20),2(21),3,5,16,18-hexaène-7,10-dione [French] [ACD/IUPAC Name]
4,8,11,14-Tetraazatricyclo[14.3.1.12,6]heneicosa-1(20),2,4,6(21),16,18-hexaene-7,10-dione, 14-[(2-butyl-1H-imidazol-4-yl)methyl]-18,19-dimethoxy-9-(2-methylpropyl)-, (9R)- [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: 855.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 471.0±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 157.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 11.03
ACD/KOC (pH 7.4): 134.51
Polar Surface Area: 121 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 494.2±3.0 cm3

Click to predict properties on the Chemicalize site


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