| SpectraBase Compound ID | 36MVqYL3OLZ |
|---|---|
| InChI | InChI=1S/C23H36O4/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/h14-19,21,25H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,21+,22-,23+/m0/s1 |
| InChIKey | MPIMABOXGJZHPG-FNUKNURTSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C23H36O4 |
| Exact Mass | 376.26136 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9IAvSWqBEN1 |
|---|---|
| Name | 3B-Acetoxy-5A-pregnan-16A-ol-11-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.261359635 u |
| Formula | C23H36O4 |
| InChI | InChI=1S/C23H36O4/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/h14-19,21,25H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,21+,22-,23+/m0/s1 |
| InChIKey | MPIMABOXGJZHPG-FNUKNURTSA-N |
| Molecular Weight | 376.537 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])(C[C@]([C@@]1(CC)[H])(O)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.839634 |