ChemSpider 2D Image | (2R,6S,17aS)-7-Methyl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,17-dioxo-2-{[3-(2-thienyl)-2-quinoxalinyl]oxy}hexadecahydrocyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadecine-15a(12H)-car boxylic acid | C36H45N5O8S

(2R,6S,17aS)-7-Methyl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,17-dioxo-2-{[3-(2-thienyl)-2-quinoxalinyl]oxy}hexadecahydrocyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadecine-15a(12H)-car boxylic acid

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID9665802

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(2R,6S,17aS)-7-Methyl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,17-dioxo-2-{[3-(2-thienyl)-2-chinoxalinyl]oxy}hexadecahydrocyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadecin-15a(12H)-carb onsäure [German] [ACD/IUPAC Name]
(2R,6S,17aS)-7-Methyl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,17-dioxo-2-{[3-(2-thienyl)-2-quinoxalinyl]oxy}hexadecahydrocyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadecine-15a(12H)-car boxylic acid [ACD/IUPAC Name]
Acide (2R,6S,17aS)-7-méthyl-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5,17-dioxo-2-{[3-(2-thiényl)-2-quinoxalinyl]oxy}hexadécahydrocyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadécine-15a(12 H)-carboxylique [French] [ACD/IUPAC Name]
Cyclopropa[e]pyrrolo[2,1-i][1,7,10]oxadiazacyclohexadecine-15a(12H)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]hexadecahydro-7-methyl-5,17-dioxo-2-[[3-(2-thienyl)-2-quinoxalinyl]oxy]-, (2 R,6S,17aS)- [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: 889.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.5±3.0 kJ/mol
Flash Point: 491.8±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 186.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 11.81
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 518.2±5.0 cm3

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