| SpectraBase Compound ID | FLUraprL3Wp |
|---|---|
| InChI | InChI=1S/C27H48O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h18-24,28-29H,6-17H2,1-5H3/t18-,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | LRVVKLCNAWNZES-SJICRAKFSA-N |
| Mol Weight | 404.7 g/mol |
| Molecular Formula | C27H48O2 |
| Exact Mass | 404.365431 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CjnZR5bVgoB |
|---|---|
| Name | Cholestane-3,25-diol, (3.alpha.,5.beta.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.365430784 u |
| Formula | C27H48O2 |
| InChI | InChI=1S/C27H48O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h18-24,28-29H,6-17H2,1-5H3/t18-,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | LRVVKLCNAWNZES-SJICRAKFSA-N |
| Molecular Weight | 404.679 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC[C@@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](CCCC(O)(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925445 |