| SpectraBase Spectrum ID |
e95SPhzxuq |
| Name |
Pregnan-3.alpha.-ol-20-one, isovalerate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.313395209 u |
| Formula |
C26H42O3 |
| InChI |
InChI=1S/C26H42O3/c1-16(2)14-24(28)29-19-10-12-25(4)18(15-19)6-7-20-22-9-8-21(17(3)27)26(22,5)13-11-23(20)25/h16,18-23H,6-15H2,1-5H3 |
| InChIKey |
QDZKDLAWYCLFEH-UHFFFAOYSA-N |
| Molecular Weight |
402.619 g/mol |
| SMILES |
C1CC2(C(CC1OC(CC(C)C)=O)CCC1C2CCC2(C1CCC2C(=O)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921405 |
