| SpectraBase Compound ID | FAAK16BhvF0 |
|---|---|
| InChI | InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1 |
| InChIKey | LQIGIHFYLJKHAH-LTFYYIGQSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C28H44O4 |
| Exact Mass | 444.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 35clMWKrg47 |
|---|---|
| Name | Bethogenin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.323959893 u |
| Formula | C28H44O4 |
| InChI | InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1 |
| InChIKey | LQIGIHFYLJKHAH-LTFYYIGQSA-N |
| Molecular Weight | 444.656 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(C[C@]1([C@@]2([C@](C)([C@@]2(O1)CC[C@](CO2)(C)[H])[H])[H])OC)[H])C)[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954071 |