ChemSpider 2D Image | Methyl 4-hydroxy-1-[({(Z)-[(3Z,8xi,9xi,14xi)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]prolinate | C29H40N2O6

Methyl 4-hydroxy-1-[({(Z)-[(3Z,8ξ,9ξ,14ξ)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]prolinate

  • Molecular FormulaC29H40N2O6
  • Average mass512.638 Da
  • Monoisotopic mass512.288635 Da
  • ChemSpider ID17464730

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 8 defined stereocentres

More details:

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

4-Hydroxy-1-[2-({(Z)-[(3Z,8ξ,9ξ,14ξ)-17-hydroxyprégn-4-én-20-yn-3-ylidène]amino}oxy)acétyl]prolinate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-hydroxy-1-[({(Z)-[(3Z,8ξ,9ξ,14ξ)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]prolinate [ACD/IUPAC Name]
Methyl-4-hydroxy-1-[({(Z)-[(3Z,8ξ,9ξ,14ξ)-17-hydroxypregn-4-en-20-in-3-yliden]amino}oxy)acetyl]prolinat [German] [ACD/IUPAC Name]
Proline, 4-hydroxy-1-[2-[[[(3Z,8ξ,9ξ,14ξ)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino]oxy]acetyl]-, 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: 658.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±6.0 kJ/mol
Flash Point: 352.1±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 137.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.70
ACD/KOC (pH 5.5): 1314.42
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.70
ACD/KOC (pH 7.4): 1314.42
Polar Surface Area: 109 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 386.5±7.0 cm3

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