| SpectraBase Compound ID | DNCsrVrK291 |
|---|---|
| InChI | InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13-17,21H,4-9,11H2,1-3H3/t13-,14+,15-,16-,17-,19-,20-/m0/s1 |
| InChIKey | OPYXFDMDVPNIEV-MCMLKMLFSA-N |
| Mol Weight | 302.46 g/mol |
| Molecular Formula | C20H30O2 |
| Exact Mass | 302.22458 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3EoLLMiixSR |
|---|---|
| Name | 3A-Hydroxy-1-methylene-5A-androstan-17-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.224580204 u |
| Formula | C20H30O2 |
| InChI | InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13-17,21H,4-9,11H2,1-3H3/t13-,14+,15-,16-,17-,19-,20-/m0/s1 |
| InChIKey | OPYXFDMDVPNIEV-MCMLKMLFSA-N |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CCC([C@]4(CC3)C)=O)[H])([H])CC[C@]2(C[C@](O)(C=C1C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.822888 |