ChemSpider 2D Image | (2S,6R)-12-[3-(2-Ethyl-1H-imidazol-1-yl)propanoyl]-4-(1H-indol-7-ylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C33H38N6O4

(2S,6R)-12-[3-(2-Ethyl-1H-imidazol-1-yl)propanoyl]-4-(1H-indol-7-ylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC33H38N6O4
  • Average mass582.693 Da
  • Monoisotopic mass582.295471 Da
  • ChemSpider ID107755356

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-12-[3-(2-Ethyl-1H-imidazol-1-yl)propanoyl]-4-(1H-indol-7-ylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-12-[3-(2-Ethyl-1H-imidazol-1-yl)propanoyl]-4-(1H-indol-7-ylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
(2S,6R)-12-[3-(2-Éthyl-1H-imidazol-1-yl)propanoyl]-4-(1H-indol-7-ylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
1H-17,13-Methenopyrrolo[3,4-j][1,4,8]oxadiazacyclohexadecin-4(5H)-one, 9-[3-(2-ethyl-1H-imidazol-1-yl)-1-oxopropyl]-2,3,3a,6,7,8,9,10,11,17a-decahydro-2-(1H-indol-7-ylcarbonyl)-, (3aR,17aS)- [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: 917.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 508.6±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 164.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.11
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 18.31
ACD/KOC (pH 7.4): 214.59
Polar Surface Area: 113 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 435.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement