| SpectraBase Compound ID | Azq863GLHSk |
|---|---|
| InChI | InChI=1S/C28H46O/c1-7-28-18-13-21-23-12-11-22(20(4)10-8-9-19(2)3)26(23,5)16-14-24(21)27(28,6)17-15-25(28)29/h7,19-24H,1,8-18H2,2-6H3/t20-,21+,22-,23+,24+,26?,27-,28+/m1/s1 |
| InChIKey | ROMROPULYPQKNO-PMYOEWESSA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C28H46O |
| Exact Mass | 398.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1uJJb6aBi6E |
|---|---|
| Name | 5 alpha-Vinyl-A-nor-cholestan-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.354866100 u |
| Formula | C28H46O |
| InChI | InChI=1S/C28H46O/c1-7-28-18-13-21-23-12-11-22(20(4)10-8-9-19(2)3)26(23,5)16-14-24(21)27(28,6)17-15-25(28)29/h7,19-24H,1,8-18H2,2-6H3/t20-,21+,22-,23+,24+,26?,27-,28+/m1/s1 |
| InChIKey | ROMROPULYPQKNO-PMYOEWESSA-N |
| Molecular Weight | 398.675 g/mol |
| SMILES | [C@@]12([C@](C(=O)CC2)(CC[C@]2([C@@]3(CC[C@@](C3(CC[C@]12[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])C=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.899405 |