| SpectraBase Compound ID | DnVyc2ta0F0 |
|---|---|
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h6,13,17-19H,4-5,7-12H2,1-3H3/t17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | GCJBPFVCQYMOKN-FCMAGTKHSA-N |
| Mol Weight | 298.47 g/mol |
| Molecular Formula | C21H30O |
| Exact Mass | 298.229666 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | J4ihPDbTwLl |
|---|---|
| Name | Pregna-4,16-dien-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.229665585 u |
| Formula | C21H30O |
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h6,13,17-19H,4-5,7-12H2,1-3H3/t17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | GCJBPFVCQYMOKN-FCMAGTKHSA-N |
| SMILES | C1=C2CC[C@]3([C@@]4(CC=C([C@]4(CC[C@@]3([C@]2(CCC1=O)C)[H])C)CC)[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.989624 |