ChemSpider 2D Image | (3S,9S,14aR)-9-Benzyl-3-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone | C28H42N4O6

(3S,9S,14aR)-9-Benzyl-3-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone

  • Molecular FormulaC28H42N4O6
  • Average mass530.656 Da
  • Monoisotopic mass530.310425 Da
  • ChemSpider ID8705657

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,9S,14aR)-9-Benzyl-3-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(3S,9S,14aR)-9-Benzyl-3-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(3S,9S,14aR)-9-Benzyl-3-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-diméthyldécahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone, 3-[(6R,7R)-6,7-dihydroxyoctyl]decahydro-6,6-dimethyl-9-(phenylmethyl)-, (3S,9S,14aR)- [ACD/Index Name]
Diheteropeptin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 873.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 482.1±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.81
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.62
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.62
Polar Surface Area: 148 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 425.2±5.0 cm3

Click to predict properties on the Chemicalize site


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