| SpectraBase Compound ID | 5XPvZ6jYtrI |
|---|---|
| InChI | InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | PERPPAKFLWZECF-QYYVTAPASA-N |
| Mol Weight | 300.5 g/mol |
| Molecular Formula | C21H32O |
| Exact Mass | 300.245316 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4PjWk9mKYHj |
|---|---|
| Name | Pregn-2-en-20-one, (5.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.245315649 u |
| Formula | C21H32O |
| InChI | InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | PERPPAKFLWZECF-QYYVTAPASA-N |
| SMILES | C1=CC[C@@]2(C)[C@](C1)(CC[C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])(C(C)=O)[H])[H])[H])[H] |