ChemSpider 2D Image | (4aR,18aS)-12-Methyl-5-[4-(trifluoromethyl)benzoyl]-1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tetradecahydro-13H-dibenzo[b,m][1,4,11]oxadiazacyclotetradecin-13-one | C28H33F3N2O3

(4aR,18aS)-12-Methyl-5-[4-(trifluoromethyl)benzoyl]-1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tetradecahydro-13H-dibenzo[b,m][1,4,11]oxadiazacyclotetradecin-13-one

  • Molecular FormulaC28H33F3N2O3
  • Average mass502.568 Da
  • Monoisotopic mass502.244324 Da
  • ChemSpider ID80826004

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,18aS)-12-Methyl-5-[4-(trifluormethyl)benzoyl]-1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tetradecahydro-13H-dibenzo[b,m][1,4,11]oxadiazacyclotetradecin-13-on [German] [ACD/IUPAC Name]
(4aR,18aS)-12-Methyl-5-[4-(trifluoromethyl)benzoyl]-1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tetradecahydro-13H-dibenzo[b,m][1,4,11]oxadiazacyclotetradecin-13-one [ACD/IUPAC Name]
(4aR,18aS)-12-Méthyl-5-[4-(trifluorométhyl)benzoyl]-1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tétradécahydro-13H-dibenzo[b,m][1,4,11]oxadiazacyclotétradécin-13-one [French] [ACD/IUPAC Name]
13H-Dibenz[b,m][1,4,11]oxadiazacyclotetradecin-13-one, 1,2,3,4,4a,5,6,7,8,9,10,11,12,18a-tetradecahydro-12-methyl-5-[4-(trifluoromethyl)benzoyl]-, (4aR,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: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.3±31.5 °C
Index of Refraction: 1.520
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3106.47
ACD/KOC (pH 5.5): 10999.17
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3106.47
ACD/KOC (pH 7.4): 10999.17
Polar Surface Area: 50 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 430.3±3.0 cm3

Click to predict properties on the Chemicalize site


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