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3.alpha.,12.alpha.-di-(trifluoroacetoxy)-cholanoate
SpectraBase Compound ID LQLAF8dwbOd
InChI InChI=1S/C29H40F6O6/c1-15(5-8-22(36)39-4)18-6-7-19-23-20(10-12-27(18,19)3)26(2)11-9-17(40-24(37)28(30,31)32)13-16(26)14-21(23)41-25(38)29(33,34)35/h15-21,23H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,23+,26+,27-/m1/s1
InChIKey FUFPTKTVCOLVDZ-ZWHRYOBBSA-N
Mol Weight 598.6 g/mol
Molecular Formula C29H40F6O6
Exact Mass 598.272908 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J1jByMci7YT
Name 3.alpha.,12.alpha.-di-(trifluoroacetoxy)-cholanoate
CAS Registry Number 17364-73-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H40F6O6
InChI InChI=1S/C29H40F6O6/c1-15(5-8-22(36)39-4)18-6-7-19-23-20(10-12-27(18,19)3)26(2)11-9-17(40-24(37)28(30,31)32)13-16(26)14-21(23)41-25(38)29(33,34)35/h15-21,23H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,23+,26+,27-/m1/s1
InChIKey FUFPTKTVCOLVDZ-ZWHRYOBBSA-N
Molecular Weight 598.623 g/mol
SMILES [C@@]12([C@]([C@@]3([C@](OC(C(F)(F)F)=O)(C[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(C(F)(F)F)=O)(C4)[H])C)[H])[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C
SPLASH splash10-0mvi-3955100000-b6d37c57b2a6e43eb301
Source of Spectrum MG-16-254-6
Synonyms 5.alpha.-Cholan-24-oicacid, 3.alpha.,7.alpha.-dihydroxy-, methyl ester, bis(trifluoroacetate) (3alpha,5alpha,7alpha)-24-methoxy-24-oxo-3-[(trifluoroacetyl)oxy]cholan-7-yl trifluoroacetate 3.alpha.,7.alpha.-di-(trifluoroacetoxy)-cholanoate Acetic acid, trifluoro-, diester with methyl 3.alpha.,7.alpha.-dihydroxy-5.alpha.-cholan-24-oate Methyl 3.alpha.,7.alpha.-bis(trifluoroacetoxy)-5.alpha.-cholanate
Wiley ID 1409945