ChemSpider 2D Image | (9R,14aS)-9-Benzyl-5-hydroxy-6-methyl-3-(7-oxo-2-octanyl)decahydro-1H-pyrrolo[2,1-c][1,4,7]oxadiazacyclododecine-1,7,10-trione | C28H40N2O6

(9R,14aS)-9-Benzyl-5-hydroxy-6-methyl-3-(7-oxo-2-octanyl)decahydro-1H-pyrrolo[2,1-c][1,4,7]oxadiazacyclododecine-1,7,10-trione

  • Molecular FormulaC28H40N2O6
  • Average mass500.627 Da
  • Monoisotopic mass500.288635 Da
  • ChemSpider ID27023309
  • defined stereocentres - 2 of 6 defined stereocentres


More details:






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

(9R,14aS)-9-Benzyl-5-hydroxy-6-methyl-3-(7-oxo-2-octanyl)decahydro-1H-pyrrolo[2,1-c][1,4,7]oxadiazacyclododecin-1,7,10-trion [German] [ACD/IUPAC Name]
(9R,14aS)-9-Benzyl-5-hydroxy-6-methyl-3-(7-oxo-2-octanyl)decahydro-1H-pyrrolo[2,1-c][1,4,7]oxadiazacyclododecine-1,7,10-trione [ACD/IUPAC Name]
(9R,14aS)-9-Benzyl-5-hydroxy-6-méthyl-3-(7-oxo-2-octanyl)décahydro-1H-pyrrolo[2,1-c][1,4,7]oxadiazacyclododécine-1,7,10-trione [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4,7]oxadiazacyclododecine-1,7,10-trione, decahydro-5-hydroxy-6-methyl-3-(1-methyl-6-oxoheptyl)-9-(phenylmethyl)-, (9R,14aS)- [ACD/Index Name]
acremolide B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 749.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.8±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.99
ACD/KOC (pH 5.5): 241.73
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.99
ACD/KOC (pH 7.4): 241.73
Polar Surface Area: 113 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 419.3±5.0 cm3

Click to predict properties on the Chemicalize site






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