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3,16.beta.-Bis[[(trifluoromethyl)sulonyl]oxy]estra-1,3,5(10)-trien-17-one

View entire compound with spectra: 1 MS (GC)

3,16.beta.-Bis[[(trifluoromethyl)sulonyl]oxy]estra-1,3,5(10)-trien-17-one
SpectraBase Compound ID JBQP3Baq4FQ
InChI InChI=1S/C20H20F6O7S2/c1-18-7-6-13-12-5-3-11(32-34(28,29)19(21,22)23)8-10(12)2-4-14(13)15(18)9-16(17(18)27)33-35(30,31)20(24,25)26/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKey CNGGLOOXSSSOKX-LFRCEIEQSA-N
Mol Weight 550.48 g/mol
Molecular Formula C20H20F6O7S2
Exact Mass 550.055464 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID igLXR1McUY
Name 3,16.beta.-Bis[[(trifluoromethyl)sulonyl]oxy]estra-1,3,5(10)-trien-17-one
CAS Registry Number 92817-08-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H20F6O7S2
InChI InChI=1S/C20H20F6O7S2/c1-18-7-6-13-12-5-3-11(32-34(28,29)19(21,22)23)8-10(12)2-4-14(13)15(18)9-16(17(18)27)33-35(30,31)20(24,25)26/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKey CNGGLOOXSSSOKX-LFRCEIEQSA-N
Molecular Weight 550.483 g/mol
SMILES C(S(O[C@@]1(C([C@]2(CC[C@]3([C@]([C@@]2(C1)[H])(CCc1cc(OS(C(F)(F)F)(=O)=O)ccc31)[H])[H])C)=O)[H])(=O)=O)(F)(F)F
SPLASH splash10-01ot-0059030000-ef7bcc71d48e480a7379
Source of Spectrum J-49-4904-0
Synonyms (16beta)-17-oxo-3-{[(trifluoromethyl)sulfonyl]oxy}estra-1,3,5(10)-trien-16-yl trifluoromethanesulfonate Trifluoromethanesulfonic acid[(8R,9S,13S,14S,16S)-13-methyl-17-oxo-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]ester Trifluoromethanesulfonic acid[(8R,9S,13S,14S,16S)-17-keto-13-methyl-3-triflyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]ester [(8R,9S,13S,14S,16S)-13-methyl-17-oxidanylidene-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]tris(fluoranyl)methanesulfonate [(8R,9S,13S,14S,16S)-13-methyl-17-oxo-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]trifluoromethanesulfonate Trifluoromethanesulfonic acid [(8R,9S,13S,14S,16S)-13-methyl-17-oxo-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] ester [(8R,9S,13S,14S,16S)-13-methyl-17-oxo-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate [(8R,9S,13S,14S,16S)-13-methyl-17-oxidanylidene-3-(trifluoromethylsulfonyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] tris(fluoranyl)methanesulfonate
Wiley ID 1405637