| SpectraBase Compound ID | DZSbmcBNykK |
|---|---|
| InChI | InChI=1S/C27H39NO2/c1-18(17-28)22-9-10-23-21-8-7-19-16-20(30-25-6-4-5-15-29-25)11-13-26(19,2)24(21)12-14-27(22,23)3/h7,20-21,23-25H,4-6,8-16H2,1-3H3/b22-18-/t20-,21-,23-,24-,25?,26-,27+/m0/s1 |
| InChIKey | LQMLVDSKGIFWDV-ATYWDFACSA-N |
| Mol Weight | 409.6 g/mol |
| Molecular Formula | C27H39NO2 |
| Exact Mass | 409.298079 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1PTdzcTy71l |
|---|---|
| Name | (E) and (Z)3.beta.-Hydroxypregna-5,17(20)-diene-20-nitrile tetrahydro-pyranyl ether |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 409.298079498 u |
| Formula | C27H39NO2 |
| InChI | InChI=1S/C27H39NO2/c1-18(17-28)22-9-10-23-21-8-7-19-16-20(30-25-6-4-5-15-29-25)11-13-26(19,2)24(21)12-14-27(22,23)3/h7,20-21,23-25H,4-6,8-16H2,1-3H3/b22-18-/t20-,21-,23-,24-,25?,26-,27+/m0/s1 |
| InChIKey | LQMLVDSKGIFWDV-ATYWDFACSA-N |
| Molecular Weight | 409.614 g/mol |
| SMILES | [C@@]12(\C(=C/(C#N)C)CC[C@]2([C@@]2(CC=C3[C@@]([C@]2(CC1)[H])(CC[C@](OC1OCCCC1)(C3)[H])C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.920864 |