ChemSpider 2D Image | (8S,9R,10S,13R,14R,17S)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | C21H26O2

(8S,9R,10S,13R,14R,17S)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID68896196

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8S,9R,10S,13R,14R,17S)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(8S,9R,10S,13R,14R,17S)-13-Éthyl-17-éthynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
(8S,9R,10S,13R,14R,17S)-17-Ethinyl-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC 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: 462.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 196.9±21.3 °C
Index of Refraction: 1.588
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.06
ACD/KOC (pH 5.5): 1184.32
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.06
ACD/KOC (pH 7.4): 1184.30
Polar Surface Area: 37 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 267.6±5.0 cm3

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