ChemSpider 2D Image | 2-Methyl-2-propanyl (8alpha,13alpha,17beta)-3-methoxy-17-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)estra-1,3,5(10),9(11)-tetraen-18-oate | C33H42O7

2-Methyl-2-propanyl (8α,13α,17β)-3-methoxy-17-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)estra-1,3,5(10),9(11)-tetraen-18-oate

  • Molecular FormulaC33H42O7
  • Average mass550.682 Da
  • Monoisotopic mass550.293030 Da
  • ChemSpider ID30660097

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8α,13α,17β)-3-Méthoxy-17-({[(1S,4R)-4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)estra-1,3,5(10),9(11)-tétraén-18-oate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (8α,13α,17β)-3-methoxy-17-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)estra-1,3,5(10),9(11)-tetraen-18-oate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(8α,13α,17β)-3-methoxy-17-({[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl}oxy)estra-1,3,5(10),9(11)-tetraen-18-oat [German] [ACD/IUPAC Name]
Estra-1,3,5(10),9(11)-tetraen-18-oic acid, 3-methoxy-17-[[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl]carbonyl]oxy]-, 1,1-dimethylethyl ester, (8α,13α,17β)- [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: 652.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 272.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 148.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3682.96
ACD/KOC (pH 5.5): 12424.48
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3682.96
ACD/KOC (pH 7.4): 12424.48
Polar Surface Area: 88 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 445.9±5.0 cm3

Click to predict properties on the Chemicalize site


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