| SpectraBase Compound ID | AamwKRYS1PV |
|---|---|
| InChI | InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-22-18-27(30)26-10-8-9-16-28(26,5)25(22)15-17-29(23,24)6/h10-12,19-25H,7-9,13-18H2,1-6H3/b12-11+/t20-,21-,22+,23-,24+,25+,28-,29-/m1/s1 |
| InChIKey | LDPUNSYTNQMLAA-PBLKTABQSA-N |
| Mol Weight | 410.7 g/mol |
| Molecular Formula | C29H46O |
| Exact Mass | 410.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7QJyz4E2Rbw |
|---|---|
| Name | 24S--Ethyl-5.alpha.-cholesta-2,22E-dien-6-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.354866100 u |
| Formula | C29H46O |
| InChI | InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-22-18-27(30)26-10-8-9-16-28(26,5)25(22)15-17-29(23,24)6/h10-12,19-25H,7-9,13-18H2,1-6H3/b12-11+/t20-,21-,22+,23-,24+,25+,28-,29-/m1/s1 |
| InChIKey | LDPUNSYTNQMLAA-PBLKTABQSA-N |
| Molecular Weight | 410.686 g/mol |
| SMILES | C1CC=C2[C@](C1)([C@@]1([C@@]([C@]3([C@]([C@](CC3)([C@@](\C=C\[C@](C(C)C)(CC)[H])(C)[H])[H])(C)CC1)[H])([H])CC2=O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.880532 |