| SpectraBase Compound ID | 4rMXNBjymKQ |
|---|---|
| InChI | InChI=1S/C27H44O4/c1-15(22-11-12-25(2,3)31-22)17-8-9-18-16-6-7-20-23(29)24(30)21(28)14-27(20,5)19(16)10-13-26(17,18)4/h6,15,17-24,28-30H,7-14H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24-,26+,27+/m0/s1 |
| InChIKey | BUVHRWDQSRIJGY-XNZCEKOMSA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C27H44O4 |
| Exact Mass | 432.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ct2Ot8ygkhF |
|---|---|
| Name | (22R,25)-Epoxycholest-7-ene-2-beta,3-beta,4-beta-triol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.323959893 u |
| Formula | C27H44O4 |
| InChI | InChI=1S/C27H44O4/c1-15(22-11-12-25(2,3)31-22)17-8-9-18-16-6-7-20-23(29)24(30)21(28)14-27(20,5)19(16)10-13-26(17,18)4/h6,15,17-24,28-30H,7-14H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24-,26+,27+/m0/s1 |
| InChIKey | BUVHRWDQSRIJGY-XNZCEKOMSA-N |
| Molecular Weight | 432.645 g/mol |
| SMILES | [C@@]1(O)(C[C@]2([C@]([C@]([C@]1(O)[H])(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) | 0.871804 |