ChemSpider 2D Image | (5S,8R,9R,10S,13S,14S,17R)-2-Bromo-13-ethyl-17-ethynyl-17-hydroxyhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C21H29BrO2

(5S,8R,9R,10S,13S,14S,17R)-2-Bromo-13-ethyl-17-ethynyl-17-hydroxyhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC21H29BrO2
  • Average mass393.358 Da
  • Monoisotopic mass392.135071 Da
  • ChemSpider ID96316977

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(5S,8R,9R,10S,13S,14S,17R)-2-Brom-17-ethinyl-13-ethyl-17-hydroxyhexadecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(5S,8R,9R,10S,13S,14S,17R)-2-Bromo-13-ethyl-17-ethynyl-17-hydroxyhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(5S,8R,9R,10S,13S,14S,17R)-2-Bromo-13-éthyl-17-éthynyl-17-hydroxyhexadécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
141-94-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 240.6±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 667.85
ACD/KOC (pH 5.5): 3660.20
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.84
ACD/KOC (pH 7.4): 3660.19
Polar Surface Area: 37 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 295.6±5.0 cm3

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