| SpectraBase Compound ID | Hk1vRqsMYI5 |
|---|---|
| InChI | InChI=1S/C21H32Br2O3/c1-19-8-5-13(24)11-12(19)3-4-14-15(19)6-9-20(2)16(14)7-10-21(20,26)17(25)18(22)23/h12-16,18,24,26H,3-11H2,1-2H3/t12-,13-,14-,15+,16+,19+,20+,21+/m1/s1 |
| InChIKey | GCJHPEZGHQXPBV-TVXZDGNRSA-N |
| Mol Weight | 492.3 g/mol |
| Molecular Formula | C21H32Br2O3 |
| Exact Mass | 490.071821 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DaujRyqAauc |
|---|---|
| Name | 21,21-Dibromo-3 alpha,17-dihydroxy-5 beta-pregnan-20-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 490.071820887 u |
| Formula | C21H32Br2O3 |
| InChI | InChI=1S/C21H32Br2O3/c1-19-8-5-13(24)11-12(19)3-4-14-15(19)6-9-20(2)16(14)7-10-21(20,26)17(25)18(22)23/h12-16,18,24,26H,3-11H2,1-2H3/t12-,13-,14-,15+,16+,19+,20+,21+/m1/s1 |
| InChIKey | GCJHPEZGHQXPBV-TVXZDGNRSA-N |
| Molecular Weight | 492.292 g/mol |
| SMILES | O[C@]1(C[C@]2(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)(C(=O)C(Br)Br)O)[H])[H])[H])[H] |