ChemSpider 2D Image | microsporin A | C28H40N4O5

microsporin A

  • Molecular FormulaC28H40N4O5
  • Average mass512.641 Da
  • Monoisotopic mass512.299866 Da
  • ChemSpider ID23076377

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3S,6S,9S,15aR)-9-Benzyl-6-methyl-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-Benzyl-6-methyl-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-Benzyl-6-méthyl-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-6-methyl-3-(6-oxooctyl)-9-(phenylmethyl)-, (3S,6S,9S,15aR)- [ACD/Index Name]
microsporin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 835.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 459.2±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.58
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.58
Polar Surface Area: 125 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 426.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement