ChemSpider 2D Image | (3S)-11-Ethyl-3-isobutyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one | C29H44N4O4

(3S)-11-Ethyl-3-isobutyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one

  • Molecular FormulaC29H44N4O4
  • Average mass512.684 Da
  • Monoisotopic mass512.336243 Da
  • ChemSpider ID80826369

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-11-Ethyl-3-isobutyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(3S)-11-Ethyl-3-isobutyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one [ACD/IUPAC Name]
(3S)-11-Éthyl-3-isobutyl-4-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3,4,5,6,7,8,9,10,11-décahydro-12H-1,4,11-benzoxadiazacyclotétradécin-12-one [French] [ACD/IUPAC Name]
12H-1,4,11-Benzoxadiazacyclotetradecin-12-one, 11-ethyl-2,3,4,5,6,7,8,9,10,11-decahydro-4-[3-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-1-oxopropyl]-3-(2-methylpropyl)-, (3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 683.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.2±34.3 °C
Index of Refraction: 1.506
Molar Refractivity: 143.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2021.02
ACD/KOC (pH 5.5): 8085.81
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2021.05
ACD/KOC (pH 7.4): 8085.90
Polar Surface Area: 89 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 484.1±3.0 cm3

Click to predict properties on the Chemicalize site


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