ChemSpider 2D Image | (2S,6R)-4-[(1,5-Dimethyl-1H-pyrazol-3-yl)carbonyl]-10-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.0~2,6~]nonadeca-1(19),15,17-trien-8-one | C32H39N7O4

(2S,6R)-4-[(1,5-Dimethyl-1H-pyrazol-3-yl)carbonyl]-10-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

  • Molecular FormulaC32H39N7O4
  • Average mass585.697 Da
  • Monoisotopic mass585.306335 Da
  • ChemSpider ID112746086

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-4-[(1,5-Dimethyl-1H-pyrazol-3-yl)carbonyl]-10-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-on [German] [ACD/IUPAC Name]
(2S,6R)-4-[(1,5-Dimethyl-1H-pyrazol-3-yl)carbonyl]-10-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one [ACD/IUPAC Name]
(2S,6R)-4-[(1,5-Diméthyl-1H-pyrazol-3-yl)carbonyl]-10-[(1-éthyl-1H-benzimidazol-2-yl)méthyl]-16-méthoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadéca-1(19),15,17-trién-8-one [French] [ACD/IUPAC Name]
9,13-Metheno-13H-pyrrolo[3,4-i][1,5,8]oxadiazacyclopentadecin-2(3H)-one, 15-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1,4,5,6,7,13a,14,15,16,16a-decahydro-10-me thoxy-, (13aS,16aR)- [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: 842.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 463.1±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 163.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 112.26
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.98
ACD/KOC (pH 7.4): 295.17
Polar Surface Area: 107 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 437.0±7.0 cm3

Click to predict properties on the Chemicalize site


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