| SpectraBase Compound ID | 5G5sT3G9CFS |
|---|---|
| InChI | InChI=1S/C26H42O3/c1-17(2)7-5-8-18(3)21-10-12-23-25(21,4)13-6-14-26(23)24(29-26)16-19-15-20(27)9-11-22(19)28/h16-18,20-21,23-24,27H,5-15H2,1-4H3/b19-16+/t18-,20+,21-,23?,24?,25-,26?/m1/s1 |
| InChIKey | RMVQENPJTLYLFP-CIHABELQSA-N |
| Mol Weight | 402.6 g/mol |
| Molecular Formula | C26H42O3 |
| Exact Mass | 402.313395 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2xRDC39Zcho |
|---|---|
| Name | (5Z)-7R-Epoxy-10-oxo-19-norcholecalciferol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.313395209 u |
| Formula | C26H42O3 |
| InChI | InChI=1S/C26H42O3/c1-17(2)7-5-8-18(3)21-10-12-23-25(21,4)13-6-14-26(23)24(29-26)16-19-15-20(27)9-11-22(19)28/h16-18,20-21,23-24,27H,5-15H2,1-4H3/b19-16+/t18-,20+,21-,23?,24?,25-,26?/m1/s1 |
| InChIKey | RMVQENPJTLYLFP-CIHABELQSA-N |
| Molecular Weight | 402.619 g/mol |
| SMILES | C12(OC2\C=C\2C(=O)CC[C@@](C2)(O)[H])C2[C@]([C@]([C@@](CCCC(C)C)(C)[H])([H])CC2)(C)CCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922185 |