| SpectraBase Compound ID | IwaHDFWfT54 |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-16(23-12-13-25(2,3)30-23)18-8-9-19-17-6-7-21-24(29)22(28)11-15-27(21,5)20(17)10-14-26(18,19)4/h6,16,18-24,28-29H,7-15H2,1-5H3/t16-,18+,19-,20-,21-,22-,23+,24+,26+,27+/m0/s1 |
| InChIKey | LEHROQSPPGZPJK-YYYYOOOKSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 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 | 97mctNbQIZH |
|---|---|
| Name | (22R,25)-Epoxycholest-7-ene-3-beta,4-beta-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.329045274 u |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-16(23-12-13-25(2,3)30-23)18-8-9-19-17-6-7-21-24(29)22(28)11-15-27(21,5)20(17)10-14-26(18,19)4/h6,16,18-24,28-29H,7-15H2,1-5H3/t16-,18+,19-,20-,21-,22-,23+,24+,26+,27+/m0/s1 |
| InChIKey | LEHROQSPPGZPJK-YYYYOOOKSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2([C@]([C@]1(O)[H])(CC=C1[C@@]2(CC[C@@]2(C)[C@]1(CC[C@@]2([C@](C)([C@]1(CCC(O1)(C)C)[H])[H])[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932436 |