ChemSpider 2D Image | (2S,5S,8S,11R)-11-Benzyl-4-(4-ethoxybenzoyl)-8-isopropyl-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.1~2,5~]nonadeca-15(18),16-diene-6,9,12-trione | C31H37N7O5

(2S,5S,8S,11R)-11-Benzyl-4-(4-ethoxybenzoyl)-8-isopropyl-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID62733620

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5S,8S,11R)-11-Benzyl-4-(4-ethoxybenzoyl)-8-isopropyl-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-dien-6,9,12-trion [German] [ACD/IUPAC Name]
(2S,5S,8S,11R)-11-Benzyl-4-(4-ethoxybenzoyl)-8-isopropyl-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione [ACD/IUPAC Name]
(2S,5S,8S,11R)-11-Benzyl-4-(4-éthoxybenzoyl)-8-isopropyl-1,4,7,10,13,16,17-heptaazatricyclo[13.2.1.12,5]nonadéca-15(18),16-diène-6,9,12-trione [French] [ACD/IUPAC Name]
1,4,7,10,13,16,17-Heptaazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione, 4-(4-ethoxybenzoyl)-8-(1-methylethyl)-11-(phenylmethyl)-, (2S,5S,8S,11R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 160.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.64
ACD/KOC (pH 5.5): 149.10
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 149.10
Polar Surface Area: 148 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 426.2±7.0 cm3

Click to predict properties on the Chemicalize site


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