| SpectraBase Compound ID | GPOQfpp3jtt |
|---|---|
| InChI | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| Mol Weight | 374.6 g/mol |
| Molecular Formula | C24H38O3 |
| Exact Mass | 374.282095 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9zZN4mr9gDW |
|---|---|
| Name | 5Beta-cholanic acid-3-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 374.282095081 u |
| Formula | C24H38O3 |
| InChI | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| Molecular Weight | 374.565 g/mol |
| SMILES | OC(CC[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])=O)C)[H])C)[H])(C)[H])=O |