| SpectraBase Compound ID | FY5M2pOmAwH |
|---|---|
| InChI | InChI=1S/C21H32O3/c1-11-15-6-7-16-14-5-4-12-8-13(22)9-18(23)20(12,2)17(14)10-19(24-11)21(15,16)3/h11-17,19,22H,4-10H2,1-3H3/t11-,12+,13-,14+,15?,16+,17+,19+,20+,21-/m1/s1 |
| InChIKey | GBODWEXQCZZJLO-SEAKWFBISA-N |
| Mol Weight | 332.5 g/mol |
| Molecular Formula | C21H32O3 |
| Exact Mass | 332.235145 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | F5llTrl1Ijg |
|---|---|
| Name | 3-beta-Hydroxy-12-alpha,20-R-epoxy-5-alpha,14-beta,17-beta-H-pregnan-1 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.235144887 u |
| Formula | C21H32O3 |
| InChI | InChI=1S/C21H32O3/c1-11-15-6-7-16-14-5-4-12-8-13(22)9-18(23)20(12,2)17(14)10-19(24-11)21(15,16)3/h11-17,19,22H,4-10H2,1-3H3/t11-,12+,13-,14+,15?,16+,17+,19+,20+,21-/m1/s1 |
| InChIKey | GBODWEXQCZZJLO-SEAKWFBISA-N |
| Molecular Weight | 332.484 g/mol |
| SMILES | [C@@]12([C@@]3([C@]4([C@]([C@]5(C(C[C@@](C[C@]5([H])CC4)(O)[H])=O)C)([H])C[C@@]2(O[C@@](C1CC3)(C)[H])[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.800803 |