| SpectraBase Compound ID | FR8xpPCDDhh |
|---|---|
| InChI | InChI=1S/C23H30O3/c1-4-26-21(25)14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h9,11,13-14,18-20H,4-8,10,12H2,1-3H3/b16-14+/t18-,19-,20-,22-,23+/m0/s1 |
| InChIKey | AEUYRUJBORACHZ-AQUITYKESA-N |
| Mol Weight | 354.49 g/mol |
| Molecular Formula | C23H30O3 |
| Exact Mass | 354.219495 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9hlAqM4yDY2 |
|---|---|
| Name | Ethyl (E)-3-oxopregna-1,4,17(20)-trien-21-oate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.219494823 u |
| Formula | C23H30O3 |
| InChI | InChI=1S/C23H30O3/c1-4-26-21(25)14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h9,11,13-14,18-20H,4-8,10,12H2,1-3H3/b16-14+/t18-,19-,20-,22-,23+/m0/s1 |
| InChIKey | AEUYRUJBORACHZ-AQUITYKESA-N |
| Molecular Weight | 354.490 g/mol |
| SMILES | [C@@]12(C(=CC(C=C2)=O)CC[C@]2([C@@]3(CC\C([C@]3(CC[C@]12[H])C)=C/C(=O)OCC)[H])[H])C |