| SpectraBase Compound ID | EJyfbFlvzo6 |
|---|---|
| InChI | InChI=1S/C21H28O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4,6-7,15-17,19H,5,8-12H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1 |
| InChIKey | LDAVQTPZUVZVKG-DADBAOPHSA-N |
| Mol Weight | 312.45 g/mol |
| Molecular Formula | C21H28O2 |
| Exact Mass | 312.20893 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 28u22r184Km |
|---|---|
| Name | Pregna-3,5-diene-11,20-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.208930140 u |
| Formula | C21H28O2 |
| InChI | InChI=1S/C21H28O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4,6-7,15-17,19H,5,8-12H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1 |
| InChIKey | LDAVQTPZUVZVKG-DADBAOPHSA-N |
| Molecular Weight | 312.453 g/mol |
| SMILES | C=1C2=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC([C@@]3([C@]2(CCC1)C)[H])=O)C)(C(C)=O)[H])[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.889671 |