ChemSpider 2D Image | (2R,6S,16aS)-2-{[6-(Hydroxymethyl)-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)- carboxylic acid | C36H45N5O8S

(2R,6S,16aS)-2-{[6-(Hydroxymethyl)-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)- carboxylic acid

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID9483523

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(2R,6S,16aS)-2-{[6-(Hydroxymethyl)-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)-c arbonsäure [German] [ACD/IUPAC Name]
(2R,6S,16aS)-2-{[6-(Hydroxymethyl)-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)- carboxylic acid [ACD/IUPAC Name]
Acide (2R,6S,16aS)-2-{[6-(hydroxyméthyl)-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-14 a(5H)-carboxylique [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-[[6-(hydroxymethyl)-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: 917.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.7±3.0 kJ/mol
Flash Point: 508.5±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 185.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 10.10
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 508.4±5.0 cm3

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