| SpectraBase Compound ID | 69K1n9TBreT |
|---|---|
| InChI | InChI=1S/C27H46O2/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/h18-19,21-24,29H,6-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | AFBVMKBXEPWMLL-PICCOZGHSA-N |
| Mol Weight | 402.7 g/mol |
| Molecular Formula | C27H46O2 |
| Exact Mass | 402.349781 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 3e5qF5rinSZ |
|---|---|
| Name | Cholestan-3-one, 25-hydroxy-, (5.beta.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.349780719 u |
| Formula | C27H46O2 |
| InChI | InChI=1S/C27H46O2/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/h18-19,21-24,29H,6-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | AFBVMKBXEPWMLL-PICCOZGHSA-N |
| Molecular Weight | 402.663 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(O)(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.876544 |