ChemSpider 2D Image | (3S,5Z,7E,9xi,14xi,17xi)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one | C21H30O2

(3S,5Z,7E,9ξ,14ξ,17ξ)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID23179745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(3S,5Z,7E,9ξ,14ξ,17ξ)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-on [German] [ACD/IUPAC Name]
(3S,5Z,7E,9ξ,14ξ,17ξ)-3-Hydroxy-9,10-secopregna-5,7,10-trien-20-one [ACD/IUPAC Name]
(3S,5Z,7E,9ξ,14ξ,17ξ)-3-Hydroxy-9,10-sécoprégna-5,7,10-trién-20-one [French] [ACD/IUPAC Name]
Ethanone, 1-[(4E,7aS)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]- [ACD/Index Name]
1-{(S)-4-[2-[(S)-5-Hydroxy-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-7a-methyl-octahydro-inden-1-yl}-ethanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.8±38.0 °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: 197.0±19.4 °C
Index of Refraction: 1.547
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1244.42
ACD/KOC (pH 5.5): 5714.47
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1244.42
ACD/KOC (pH 7.4): 5714.47
Polar Surface Area: 37 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 295.5±5.0 cm3

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