ChemSpider 2D Image | (1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[(3-methyl-2-quinoxalinyl)methyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone | C31H37N7O5

(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[(3-methyl-2-quinoxalinyl)methyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID90306357

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[(3-methyl-2-chinoxalinyl)methyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[(3-methyl-2-quinoxalinyl)methyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(1R,4R,10R,14S)-4-Benzyl-6,10-diméthyl-16-[(3-méthyl-2-quinoxalinyl)méthyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
18-Oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone, 6,10-dimethyl-16-[(3-methyl-2-quinoxalinyl)methyl]-4-(phenylmethyl)-, (1R,4R,10R,14S)- [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: 911.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 505.1±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 159.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.85
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.13
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 42.21
Polar Surface Area: 146 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 481.0±3.0 cm3

Click to predict properties on the Chemicalize site


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