ChemSpider 2D Image | (1R,2S,8S,11R,16S)-18-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione | C29H47N5O3

(1R,2S,8S,11R,16S)-18-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

  • Molecular FormulaC29H47N5O3
  • Average mass513.715 Da
  • Monoisotopic mass513.367920 Da
  • ChemSpider ID97096724

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,8S,11R,16S)-18-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-6,13-dion [German] [ACD/IUPAC Name]
(1R,2S,8S,11R,16S)-18-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanoyl]-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione [ACD/IUPAC Name]
(1R,2S,8S,11R,16S)-18-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)propanoyl]-8-isopropyl-11-méthyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione [French] [ACD/IUPAC Name]
1,5-Methano[1,5]diazocino[1,2-a][1,7]diazacyclotridecine-8,15-dione, 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-oxopropyl]hexadecahydro-10-methyl-13-(1-methylethyl)-, (1R,5S,10R,13S,18aS)- [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: 733.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.3±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 145.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.96
ACD/KOC (pH 5.5): 2192.65
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.30
ACD/KOC (pH 7.4): 2201.63
Polar Surface Area: 88 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 414.0±7.0 cm3

Click to predict properties on the Chemicalize site


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