ChemSpider 2D Image | (5S,8R,9S,10S,13S,14S,17S)-17-(4-Bromo-1-butyn-1-yl)-17-hydroxy-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one | C23H33BrO2

(5S,8R,9S,10S,13S,14S,17S)-17-(4-Bromo-1-butyn-1-yl)-17-hydroxy-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one

  • Molecular FormulaC23H33BrO2
  • Average mass421.411 Da
  • Monoisotopic mass420.166382 Da
  • ChemSpider ID28529763

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S,8R,9S,10S,13S,14S,17S)-17-(4-Brom-1-butin-1-yl)-17-hydroxy-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(5S,8R,9S,10S,13S,14S,17S)-17-(4-Bromo-1-butyn-1-yl)-17-hydroxy-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(5S,8R,9S,10S,13S,14S,17S)-17-(4-Bromo-1-butyn-1-yl)-17-hydroxy-10,13-diméthylhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC 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: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3674.99
ACD/KOC (pH 5.5): 12405.21
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3674.98
ACD/KOC (pH 7.4): 12405.17
Polar Surface Area: 37 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 325.5±5.0 cm3

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