| SpectraBase Spectrum ID |
Fxf2U0Y0XCO |
| Name |
Etiocholan-3.alpha.-ol-17-one, octanoate |
| 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/c1-4-5-6-7-8-9-25(29)30-20-14-16-26(2)19(18-20)10-11-21-22-12-13-24(28)27(22,3)17-15-23(21)26/h19-23H,4-18H2,1-3H3 |
| InChIKey |
BTEOMWNRKOOBJV-UHFFFAOYSA-N |
| Molecular Weight |
416.646 g/mol |
| SMILES |
CC12C(C3C(CC2)C2(C(CC3)CC(CC2)OC(CCCCCCC)=O)C)CCC1=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.946135 |
