ChemSpider 2D Image | Methyl 1-(4-oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoyl)prolinate | C25H37NO9

Methyl 1-(4-oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)prolinate

  • Molecular FormulaC25H37NO9
  • Average mass495.563 Da
  • Monoisotopic mass495.246826 Da
  • ChemSpider ID22883505

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

1-(4-Oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoyl)prolinate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-(4-oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)prolinate [ACD/IUPAC Name]
Methyl-1-(4-oxo-4-{[(4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoyl)prolinat [German] [ACD/IUPAC Name]
Proline, 1-[4-[[(5aS,6R,8aS,9R,10S,12R,12aS)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]-1,4-dioxobutyl]-, methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.36
ACD/KOC (pH 5.5): 1428.30
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.36
ACD/KOC (pH 7.4): 1428.30
Polar Surface Area: 110 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 382.6±5.0 cm3

Click to predict properties on the Chemicalize site


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