| SpectraBase Compound ID | HDrz7YOgohs |
|---|---|
| InChI | InChI=1S/C26H43BrO3/c1-16(6-5-13-27)21-9-10-22-20-8-7-18-14-19(30-17(2)28)11-12-25(18,3)23(20)15-24(29)26(21,22)4/h16,18-24,29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1 |
| InChIKey | SVHIVBPLSRZEPX-UVVIOMTNSA-N |
| Mol Weight | 483.5 g/mol |
| Molecular Formula | C26H43BrO3 |
| Exact Mass | 482.239558 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ER8NfQyYXju |
|---|---|
| Name | 3.alpha.-Acetoxy-24-bromo-12.alpha.-hydroxy-5.beta.-cholane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 482.239558242 u |
| Formula | C26H43BrO3 |
| InChI | InChI=1S/C26H43BrO3/c1-16(6-5-13-27)21-9-10-22-20-8-7-18-14-19(30-17(2)28)11-12-25(18,3)23(20)15-24(29)26(21,22)4/h16,18-24,29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1 |
| InChIKey | SVHIVBPLSRZEPX-UVVIOMTNSA-N |
| Molecular Weight | 483.531 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(O)[H])[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCCBr)(C)[H])[H])[H])C |