ChemSpider 2D Image | 1-{4-[(3alpha,13alpha,14beta,17alpha)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-2-propen-1-one | C30H43NO2

1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-2-propen-1-one

  • Molecular FormulaC30H43NO2
  • Average mass449.668 Da
  • Monoisotopic mass449.329376 Da
  • ChemSpider ID25046465
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-2-propen-1-on [German] [ACD/IUPAC Name]
1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl}-2-methyl-2-propen-1-one [ACD/IUPAC Name]
1-{4-[(3α,13α,14β,17α)-3-Hydroxy-4,4,14-triméthylandrost-7-én-17-yl]-1H-pyrrol-2-yl}-2-méthyl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-[(3α,13α,14β,17α)-3-hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrol-2-yl]-2-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 131986.98
ACD/KOC (pH 5.5): 161009.50
ACD/LogD (pH 7.4): 7.04
ACD/BCF (pH 7.4): 131989.16
ACD/KOC (pH 7.4): 161012.14
Polar Surface Area: 53 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 404.3±5.0 cm3

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