| SpectraBase Compound ID | 6SWFIgZWQv6 |
|---|---|
| InChI | InChI=1S/C28H46O5/c1-17(7-6-14-32-18(2)29)23-10-11-24-22-9-8-20-15-21(33-19(3)30)12-13-27(20,4)25(22)16-26(31)28(23,24)5/h17,20-26,31H,6-16H2,1-5H3/t17-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | WUYVXKCNRLEZNM-OAQCXBGNSA-N |
| Mol Weight | 462.7 g/mol |
| Molecular Formula | C28H46O5 |
| Exact Mass | 462.334525 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IYmIIXsgKkq |
|---|---|
| Name | 3.alpha.,24-bis(Acetoxy)-12.alpha.-hydroxy-5.beta.-cholane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.334524576 u |
| Formula | C28H46O5 |
| InChI | InChI=1S/C28H46O5/c1-17(7-6-14-32-18(2)29)23-10-11-24-22-9-8-20-15-21(33-19(3)30)12-13-27(20,4)25(22)16-26(31)28(23,24)5/h17,20-26,31H,6-16H2,1-5H3/t17-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | WUYVXKCNRLEZNM-OAQCXBGNSA-N |
| Molecular Weight | 462.671 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(O)[H])[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCCOC(=O)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945163 |