| SpectraBase Compound ID | BYNNh8G7bGd |
|---|---|
| InChI | InChI=1S/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,24+,25-/m1/s1 |
| InChIKey | FKEDTKXWEOKYFM-VPXJZYEMSA-N |
| Mol Weight | 390.6 g/mol |
| Molecular Formula | C25H42O3 |
| Exact Mass | 390.313395 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2tqDb0QMr8J |
|---|---|
| Name | 12-beta-Hydroxy-5-beta-cholsaeuremethylester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.313395209 u |
| Formula | C25H42O3 |
| InChI | InChI=1S/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,24+,25-/m1/s1 |
| InChIKey | FKEDTKXWEOKYFM-VPXJZYEMSA-N |
| Molecular Weight | 390.608 g/mol |
| SMILES | C(=O)(CC[C@]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@]2(O)[H])([C@@]2([C@](CCCC2)([H])CC3)C)[H])[H])(CC1)[H])C)[H])(C)[H])OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958422 |