| SpectraBase Compound ID | DHha1DzHxKA |
|---|---|
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-24H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | KIBXNCRGVPVXQK-REEZCCHISA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C27H42O2 |
| Exact Mass | 398.318481 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3Pu3YrozJuX |
|---|---|
| Name | Cholest-4-ene-3,24-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.318480590 u |
| Formula | C27H42O2 |
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-24H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | KIBXNCRGVPVXQK-REEZCCHISA-N |
| Molecular Weight | 398.631 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC=4[C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])(CC[C@@]1([C@@](CCC(=O)C(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954415 |