| SpectraBase Compound ID | FfT7rj8i3rt |
|---|---|
| InChI | InChI=1S/C26H41NO/c1-17(16-27)21-9-10-22-20-8-7-18-15-19(28-24(2,3)4)11-13-25(18,5)23(20)12-14-26(21,22)6/h18-20,22-23H,7-15H2,1-6H3/b21-17-/t18-,19-,20-,22-,23-,25-,26+/m0/s1 |
| InChIKey | ZUBPPKJWTUMFMV-LXRLUXTQSA-N |
| Mol Weight | 383.6 g/mol |
| Molecular Formula | C26H41NO |
| Exact Mass | 383.318815 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LvJkSTPwiQG |
|---|---|
| Name | 3.beta.-Tert-butoxy-5.alpha.-pregn-17(20)-ene-20-carbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 383.318814943 u |
| Formula | C26H41NO |
| InChI | InChI=1S/C26H41NO/c1-17(16-27)21-9-10-22-20-8-7-18-15-19(28-24(2,3)4)11-13-25(18,5)23(20)12-14-26(21,22)6/h18-20,22-23H,7-15H2,1-6H3/b21-17-/t18-,19-,20-,22-,23-,25-,26+/m0/s1 |
| InChIKey | ZUBPPKJWTUMFMV-LXRLUXTQSA-N |
| Molecular Weight | 383.620 g/mol |
| SMILES | [C@@]12(\C(=C/(C#N)C)CC[C@]2([C@@]2(CC[C@@]3([C@@]([C@]2(CC1)[H])(CC[C@](OC(C)(C)C)(C3)[H])C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.933826 |