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25-Methylene-24-oxo-25-(trifluoromethyl)-5.beta.-cholane-3.alpha.,6.alpha.-diyl diacetate
SpectraBase Compound ID 5WdyKHuPlpi
InChI InChI=1S/C31H45F3O5/c1-17(7-10-27(37)18(2)31(32,33)34)23-8-9-24-22-16-28(39-20(4)36)26-15-21(38-19(3)35)11-13-30(26,6)25(22)12-14-29(23,24)5/h17,21-26,28H,2,7-16H2,1,3-6H3/t17-,21-,22+,23?,24+,25+,26+,28+,29-,30-/m1/s1
InChIKey YKAYQBZGYJEQHI-CHECIUPLSA-N
Mol Weight 554.7 g/mol
Molecular Formula C31H45F3O5
Exact Mass 554.321909 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID fEeBzPj5sk
Name 25-Methylene-24-oxo-25-(trifluoromethyl)-5.beta.-cholane-3.alpha.,6.alpha.-diyl diacetate
Comments Less than 3 mono-isotopic peaks
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Formula C31H45F3O5
InChI InChI=1S/C31H45F3O5/c1-17(7-10-27(37)18(2)31(32,33)34)23-8-9-24-22-16-28(39-20(4)36)26-15-21(38-19(3)35)11-13-30(26,6)25(22)12-14-29(23,24)5/h17,21-26,28H,2,7-16H2,1,3-6H3/t17-,21-,22+,23?,24+,25+,26+,28+,29-,30-/m1/s1
InChIKey YKAYQBZGYJEQHI-CHECIUPLSA-N
Molecular Weight 554.691 g/mol
SMILES [C@@]12([C@@]3([C@@]([C@@]4(CCC([C@]4(CC3)C)[C@@](CCC(C(C(F)(F)F)=C)=O)(C)[H])[H])([H])C[C@@]([C@@]2(C[C@](OC(=O)C)(CC1)[H])[H])(OC(=O)C)[H])[H])C
SPLASH splash10-000i-0000900000-e1f43e9bf57c84719f9d
Source of Spectrum J-59-2641-4
Synonyms (3alpha,6alpha)-3-(acetyloxy)-26,26,26-trifluoro-24-oxocholest-25(27)-en-6-yl acetate Acetic acid (3R,5R,6S,8S,9S,10R,13R,14S)-3-acetoxy-10,13-dimethyl-17-((R)-1-methyl-4-oxo-5-trifluoromethyl-hex-5-enyl)-hexadecahydro-cyclopenta[a]phenanthren-6-yl ester
Wiley ID 1406208