| SpectraBase Compound ID | 2wEJFmOVsoZ |
|---|---|
| InChI | InChI=1S/C25H39NO3/c1-22-10-5-11-25(22,27)20-9-14-24(17-26)16-18(29-21-6-3-4-15-28-21)7-13-23(24,2)19(20)8-12-22/h18-21,27H,3-16H2,1-2H3/t18-,19-,20+,21?,22-,23+,24+,25-/m0/s1 |
| InChIKey | XPFJIEVRBCHUKK-NLMDNDJISA-N |
| Mol Weight | 401.6 g/mol |
| Molecular Formula | C25H39NO3 |
| Exact Mass | 401.292994 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IAqy6f3LcwS |
|---|---|
| Name | 3.beta.-Tetrahydropyranyloxy-14-hydroxy-5.beta.,14.beta.-androstan-17.beta.-yl cyanide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 401.292994117 u |
| Formula | C25H39NO3 |
| InChI | InChI=1S/C25H39NO3/c1-22-10-5-11-25(22,27)20-9-14-24(17-26)16-18(29-21-6-3-4-15-28-21)7-13-23(24,2)19(20)8-12-22/h18-21,27H,3-16H2,1-2H3/t18-,19-,20+,21?,22-,23+,24+,25-/m0/s1 |
| InChIKey | XPFJIEVRBCHUKK-NLMDNDJISA-N |
| Molecular Weight | 401.591 g/mol |
| SMILES | [C@]12([C@@](C#N)(C[C@@](OC3OCCCC3)(CC1)[H])CC[C@]1([C@@]3(O)CCC[C@]3(CC[C@]21[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867661 |