| SpectraBase Spectrum ID |
Bk5kiPHtH4Y |
| Name |
5.beta.-Cholan-16,22-epoxy-3.alpha.-ol 24-iodo-3-o-acetyl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
528.210040177 u |
| Formula |
C26H41IO3 |
| InChI |
InChI=1S/C26H41IO3/c1-15-22(9-12-27)30-23-14-21-19-6-5-17-13-18(29-16(2)28)7-10-25(17,3)20(19)8-11-26(21,4)24(15)23/h15,17-24H,5-14H2,1-4H3 |
| InChIKey |
ZRUIKKNVAWINQB-UHFFFAOYSA-N |
| Molecular Weight |
528.515 g/mol |
| SMILES |
C1(CCC2(C(C1)CCC1C2CCC2(C1CC1C2C(C)C(O1)CCI)C)C)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872272 |
