| SpectraBase Compound ID | 4J7UqWvrbfa |
|---|---|
| InChI | InChI=1S/C29H47F3O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h18-25H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChIKey | SWSZINXTWIQMPA-WQKHHYSQSA-N |
| Mol Weight | 484.7 g/mol |
| Molecular Formula | C29H47F3O2 |
| Exact Mass | 484.352815 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EmINDKCBoCg |
|---|---|
| Name | 5.beta.-Cholestan-3.alpha.-ol, trifluoroacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.352815240 u |
| Formula | C29H47F3O2 |
| InChI | InChI=1S/C29H47F3O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h18-25H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChIKey | SWSZINXTWIQMPA-WQKHHYSQSA-N |
| Molecular Weight | 484.688 g/mol |
| SMILES | [C@@]1(CC[C@@]2(C)[C@@](C1)(CC[C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])(OC(C(F)(F)F)=O)[H] |