| SpectraBase Compound ID | IFoD93cIxlX |
|---|---|
| InChI | InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h14,16-19,21-24,29-30H,6-13,15H2,1-5H3/t18-,19+,21-,22?,23-,24+,26-,27+/m1/s1 |
| InChIKey | SLOAHJCLDHOLST-DANROJOLSA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C27H44O4 |
| Exact Mass | 432.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5USpFFpgUQo |
|---|---|
| Name | 3.beta.,6.alpha.-Dihydroxy-9-oxo-9,11-seco-5.alpha.-cholest-7-en-11-al |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.323959893 u |
| Formula | C27H44O4 |
| InChI | InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h14,16-19,21-24,29-30H,6-13,15H2,1-5H3/t18-,19+,21-,22?,23-,24+,26-,27+/m1/s1 |
| InChIKey | SLOAHJCLDHOLST-DANROJOLSA-N |
| Molecular Weight | 432.645 g/mol |
| SMILES | C=1(C([C@]2(CC[C@@](C[C@@]2([C@](C1)(O)[H])[H])(O)[H])C)=O)C1[C@@]([C@@]([C@@](CCCC(C)C)(C)[H])(CC1)[H])(CC=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.845639 |