ChemSpider 2D Image | Ethyl (17xi)-3-methoxy-21-[4-(methoxycarbonyl)phenyl]-19-norpregna-1,3,5(10)-trien-20-yn-17-yl malonate | C34H38O7

Ethyl (17ξ)-3-methoxy-21-[4-(methoxycarbonyl)phenyl]-19-norpregna-1,3,5(10)-trien-20-yn-17-yl malonate

  • Molecular FormulaC34H38O7
  • Average mass558.661 Da
  • Monoisotopic mass558.261780 Da
  • ChemSpider ID17613727

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

Ethyl (17ξ)-3-methoxy-21-[4-(methoxycarbonyl)phenyl]-19-norpregna-1,3,5(10)-trien-20-yn-17-yl malonate [ACD/IUPAC Name]
Ethyl-(17ξ)-3-methoxy-21-[4-(methoxycarbonyl)phenyl]-19-norpregna-1,3,5(10)-trien-20-in-17-yl-malonat [German] [ACD/IUPAC Name]
Malonate d'éthyle et de (17ξ)-3-méthoxy-21-[4-(méthoxycarbonyl)phényl]-19-norprégna-1,3,5(10)-trién-20-yn-17-yle [French] [ACD/IUPAC Name]
Propanedioic acid, ethyl 3-methoxy-17-[2-[4-(methoxycarbonyl)phenyl]ethynyl]estra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 272.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 240800.89
ACD/KOC (pH 5.5): 247608.72
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 240785.55
ACD/KOC (pH 7.4): 247592.95
Polar Surface Area: 88 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 449.8±5.0 cm3

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