ChemSpider 2D Image | 17-Methyl-12-(3-methylbutyl)-7-[3-(phenylsulfonyl)propanoyl]-3,7,12,17,18-pentaazatricyclo[11.5.2.0~16,19~]icosa-1(18),16(19)-diene-2,11-dione | C30H43N5O5S

17-Methyl-12-(3-methylbutyl)-7-[3-(phenylsulfonyl)propanoyl]-3,7,12,17,18-pentaazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

  • Molecular FormulaC30H43N5O5S
  • Average mass585.758 Da
  • Monoisotopic mass585.298462 Da
  • ChemSpider ID107749901

More details:

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

17-Methyl-12-(3-methylbutyl)-7-[3-(phenylsulfonyl)propanoyl]-3,7,12,17,18-pentaazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-dien-2,11-dion [German] [ACD/IUPAC Name]
17-Methyl-12-(3-methylbutyl)-7-[3-(phenylsulfonyl)propanoyl]-3,7,12,17,18-pentaazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione [ACD/IUPAC Name]
17-Méthyl-12-(3-méthylbutyl)-7-[3-(phénylsulfonyl)propanoyl]-3,7,12,17,18-pentaazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diène-2,11-dione [French] [ACD/IUPAC Name]
3,5-Ethanopyrazolo[4,3-m][1,5,10]triazacyclopentadecine-7,16-dione, 2,4,5,6,8,9,10,11,12,13,14,15-dodecahydro-2-methyl-6-(3-methylbutyl)-11-[1-oxo-3-(phenylsulfonyl)propyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 896.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.4±3.0 kJ/mol
Flash Point: 496.0±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 160.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.09
ACD/KOC (pH 5.5): 453.30
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.09
ACD/KOC (pH 7.4): 453.31
Polar Surface Area: 130 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 451.9±7.0 cm3

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