ChemSpider 2D Image | (2R,6S)-4-{[2-(4-Fluorophenyl)-5-methyl-1H-imidazol-4-yl]carbonyl}-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.1~11,15~.0~2,6~]docosa-1(21),11(22),12,14,17,19-hexaen-8-one | C31H29FN4O5

(2R,6S)-4-{[2-(4-Fluorophenyl)-5-methyl-1H-imidazol-4-yl]carbonyl}-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

  • Molecular FormulaC31H29FN4O5
  • Average mass556.584 Da
  • Monoisotopic mass556.212219 Da
  • ChemSpider ID107754915

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6S)-4-{[2-(4-Fluorophenyl)-5-methyl-1H-imidazol-4-yl]carbonyl}-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one [ACD/IUPAC Name]
(2R,6S)-4-{[2-(4-Fluorophényl)-5-méthyl-1H-imidazol-4-yl]carbonyl}-14-hydroxy-18-méthoxy-16-oxa-4,7-diazatétracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaén-8-one [French] [ACD/IUPAC Name]
(2R,6S)-4-{[2-(4-Fluorphenyl)-5-methyl-1H-imidazol-4-yl]carbonyl}-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-on [German] [ACD/IUPAC Name]
9,5:11,15-Dimetheno-2H-pyrrolo[3,4-g][1,9]oxaazacycloheptadecin-2-one, 17-[[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]carbonyl]-1,3,4,15a,16,17,18,18a-octahydro-8-hydroxy-12-methoxy-, (15aR,18aS)- [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: 869.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.6±3.0 kJ/mol
Flash Point: 479.5±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 148.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 41.42
ACD/KOC (pH 5.5): 456.58
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.09
ACD/KOC (pH 7.4): 618.31
Polar Surface Area: 117 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 420.4±3.0 cm3

Click to predict properties on the Chemicalize site


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