| SpectraBase Compound ID | 5i1mjyr2189 |
|---|---|
| InChI | InChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14?,16?,18-,19+,20-,21-,22-,23+/m0/s1 |
| InChIKey | OCALFWPYWJWRRG-WGQBBXQOSA-N |
| Mol Weight | 360.5 g/mol |
| Molecular Formula | C23H36O3 |
| Exact Mass | 360.266445 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7KWneGXjFFZ |
|---|---|
| Name | Allopregnan-20-ol-3-one acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 360.266445016 u |
| Formula | C23H36O3 |
| InChI | InChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14?,16?,18-,19+,20-,21-,22-,23+/m0/s1 |
| InChIKey | OCALFWPYWJWRRG-WGQBBXQOSA-N |
| Molecular Weight | 360.538 g/mol |
| SMILES | C12CC[C@]3([C@]4([C@]([C@@](C(OC(=O)C)C)(CC4)[H])(C)CC[C@@]3([C@@]1(C)CCC(=O)C2)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.87468 |