| SpectraBase Compound ID | 77w5V9wSKGy |
|---|---|
| InChI | InChI=1S/C21H33BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 |
| InChIKey | PXGRRFKGFYPSCE-FAIYVORSSA-N |
| Mol Weight | 413.4 g/mol |
| Molecular Formula | C21H33BrO3 |
| Exact Mass | 412.161308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7TSsz2PfSs5 |
|---|---|
| Name | 21-Bromo-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 | 412.161307920 u |
| Formula | C21H33BrO3 |
| InChI | InChI=1S/C21H33BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 |
| InChIKey | PXGRRFKGFYPSCE-FAIYVORSSA-N |
| Molecular Weight | 413.396 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(CBr)=O)O)[H])[H])[H])[H] |