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

View entire compound with spectra: 1 MS (GC)

16.beta.-(Trifluoroacetoxy)-3-[[(trifluoromethyl)sulonyl]oxy]estra-1,3,5(10)-trien-17-one
SpectraBase Compound ID CbtFUL7XeBf
InChI InChI=1S/C21H20F6O6S/c1-19-7-6-13-12-5-3-11(33-34(30,31)21(25,26)27)8-10(12)2-4-14(13)15(19)9-16(17(19)28)32-18(29)20(22,23)24/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,19+/m1/s1
InChIKey MZEGMUWSUPNVOI-CLLBMXBRSA-N
Mol Weight 514.44 g/mol
Molecular Formula C21H20F6O6S
Exact Mass 514.088479 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6GqDTOZPbug
Name 16.beta.-(Trifluoroacetoxy)-3-[[(trifluoromethyl)sulonyl]oxy]estra-1,3,5(10)-trien-17-one
Alternate Name(s) (16beta)-17-oxo-3-{[(trifluoromethyl)sulfonyl]oxy}estra-1,3,5(10)-trien-16-yl trifluoroacetate 2,2,2-trifluoroacetic 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 2,2,2-trifluoroacetic 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]2,2,2-tris(fluoranyl)ethanoate [(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]2,2,2-trifluoroacetate 2,2,2-trifluoroacetic 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] 2,2,2-trifluoroacetate [(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] 2,2,2-tris(fluoranyl)ethanoate
CAS Registry Number 92817-06-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H20F6O6S
InChI InChI=1S/C21H20F6O6S/c1-19-7-6-13-12-5-3-11(33-34(30,31)21(25,26)27)8-10(12)2-4-14(13)15(19)9-16(17(19)28)32-18(29)20(22,23)24/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,19+/m1/s1
InChIKey MZEGMUWSUPNVOI-CLLBMXBRSA-N
Molecular Weight 514.435 g/mol
SMILES C(S(Oc1cc2CC[C@]3([C@@]4(C[C@](OC(C(F)(F)F)=O)(C([C@]4(CC[C@@]3(c2cc1)[H])C)=O)[H])[H])[H])(=O)=O)(F)(F)F
SPLASH splash10-03di-0093020000-4bef57db0e852747ba01
Source of Spectrum J-49-4904-0
Wiley ID 1401038