| SpectraBase Compound ID | CrXkJWbgdcY |
|---|---|
| InChI | InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-25H,6-16H2,1-5H3/t19-,20?,21?,22+,23-,24+,25+,27-,28+/m1/s1 |
| InChIKey | UQEDQRJKNWHJND-ATPLGATNSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C28H46O2 |
| Exact Mass | 414.349781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AeROt7K0VC3 |
|---|---|
| Name | 2-Formyl-3-cholestanone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.349780719 u |
| Formula | C28H46O2 |
| InChI | InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-25H,6-16H2,1-5H3/t19-,20?,21?,22+,23-,24+,25+,27-,28+/m1/s1 |
| InChIKey | UQEDQRJKNWHJND-ATPLGATNSA-N |
| Molecular Weight | 414.674 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CCC2CC(=O)C(C1)C=O)[H])C |