ChemSpider 2D Image | (2R,6S,16aS)-2-{[7-Methoxy-3-(2-thienyl)-2-quinoxalinyl]oxy}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxohexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxyl ic acid | C36H45N5O8S

(2R,6S,16aS)-2-{[7-Methoxy-3-(2-thienyl)-2-quinoxalinyl]oxy}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxohexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxyl ic acid

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID9426112

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(2R,6S,16aS)-2-{[7-Methoxy-3-(2-thienyl)-2-chinoxalinyl]oxy}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxohexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-14a(5H)-carbonsäu re [German] [ACD/IUPAC Name]
(2R,6S,16aS)-2-{[7-Methoxy-3-(2-thienyl)-2-quinoxalinyl]oxy}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxohexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxyl ic acid [ACD/IUPAC Name]
Acide (2R,6S,16aS)-2-{[7-méthoxy-3-(2-thiényl)-2-quinoxalinyl]oxy}-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxohexadécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécine-14a(5H)-ca rboxylique [French] [ACD/IUPAC Name]
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]hexadecahydro-2-[[7-methoxy-3-(2-thienyl)-2-quinoxalinyl]oxy]-5,16-dioxo-, (2R,6S, 16aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 890.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 492.4±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 186.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 12.94
ACD/KOC (pH 5.5): 65.54
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 198 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 517.1±5.0 cm3

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