ChemSpider 2D Image | 3-{(8S,10S,11S,13S,14S,16R,17R)-16-Acetoxy-9-fluoro-11,17-bis[(~2~H)hydroxy]-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2,3-dioxopropyl acetate | C26H29D2FO9

3-{(8S,10S,11S,13S,14S,16R,17R)-16-Acetoxy-9-fluoro-11,17-bis[(2H)hydroxy]-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2,3-dioxopropyl acetate

  • Molecular FormulaC26H29D2FO9
  • Average mass508.530 Da
  • Monoisotopic mass508.207764 Da
  • ChemSpider ID115332
  • defined stereocentres - 7 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

3-{(8S,10S,11S,13S,14S,16R,17R)-16-Acetoxy-9-fluor-11,17-bis[(2H)hydroxy]-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2,3-dioxopropyl-acetat ( non-preferred name) [German] [ACD/IUPAC Name]
3-{(8S,10S,11S,13S,14S,16R,17R)-16-Acetoxy-9-fluoro-11,17-bis[(2H)hydroxy]-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2,3-dioxopropyl acetate [ACD/IUPAC Name]
Acétate de 3-{(8S,10S,11S,13S,14S,16R,17R)-16-acétoxy-9-fluoro-11,17-bis[(2H)hydroxy]-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-17-yl}-2,3-dioxopro pyle [French] [ACD/IUPAC Name]
125022-46-0 [RN]
16-Acetoxy-17-acetoxymethyl-11,17-dihydroxy-D-homoandrosta-1,4-diene-3,17-dione
Acacmehad
D(17a)-Homopregna-1,4-diene-3,17a,20-trione, 16,21-bis(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11β,16α)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 335.4±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.20
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 100.99
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.91
Polar Surface Area: 144 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 365.8±5.0 cm3

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