| SpectraBase Compound ID | 3rp1HiZSTNV |
|---|---|
| InChI | InChI=1S/C23H34O4/c1-5-17-19(25)11-18-16-7-6-14-10-15(27-13(2)24)8-9-22(14,3)21(16)20(26)12-23(17,18)4/h14-18,21H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,21+,22-,23+/m0/s1 |
| InChIKey | IGRWBQSZAGIMDT-MJGUNGSOSA-N |
| Mol Weight | 374.5 g/mol |
| Molecular Formula | C23H34O4 |
| Exact Mass | 374.24571 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | F22GUGe4bYs |
|---|---|
| Name | 3B-Acetoxy-5A-pregnan-11,16-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 374.245709571 u |
| Formula | C23H34O4 |
| InChI | InChI=1S/C23H34O4/c1-5-17-19(25)11-18-16-7-6-14-10-15(27-13(2)24)8-9-22(14,3)21(16)20(26)12-23(17,18)4/h14-18,21H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,21+,22-,23+/m0/s1 |
| InChIKey | IGRWBQSZAGIMDT-MJGUNGSOSA-N |
| Molecular Weight | 374.521 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(C(C2)=O)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])(CC([C@@]1(CC)[H])=O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888188 |