| SpectraBase Compound ID | 3gOj6AgscVh |
|---|---|
| InChI | InChI=1S/C28H43F3O5/c1-17(4-9-24(33)35-15-14-32)21-7-8-22-20-6-5-18-16-19(36-25(34)28(29,30)31)10-12-26(18,2)23(20)11-13-27(21,22)3/h17-23,32H,4-16H2,1-3H3/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1 |
| InChIKey | FYWPLXYEZSHHRG-RMXYKXGFSA-N |
| Mol Weight | 516.6 g/mol |
| Molecular Formula | C28H43F3O5 |
| Exact Mass | 516.306259 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fbw3ZNbig1R |
|---|---|
| Name | 3.alpha.-Trifluoroacetoxy-5.beta.-cholan-24-oic acid ethylene glycol mono ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 516.306258969 u |
| Formula | C28H43F3O5 |
| InChI | InChI=1S/C28H43F3O5/c1-17(4-9-24(33)35-15-14-32)21-7-8-22-20-6-5-18-16-19(36-25(34)28(29,30)31)10-12-26(18,2)23(20)11-13-27(21,22)3/h17-23,32H,4-16H2,1-3H3/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1 |
| InChIKey | FYWPLXYEZSHHRG-RMXYKXGFSA-N |
| Molecular Weight | 516.642 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(C(F)(F)F)=O)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCC(=O)OCCO)(C)[H])[H])[H])C |