| SpectraBase Spectrum ID |
AUNYeH1G95o |
| Name |
7-Oxocholesteryl isocaproate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
498.407295596 u |
| Formula |
C33H54O3 |
| InChI |
InChI=1S/C33H54O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-28,31H,8-19H2,1-7H3 |
| InChIKey |
PDESBZHGZFQUNA-UHFFFAOYSA-N |
| Molecular Weight |
498.792 g/mol |
| SMILES |
C1(CCC2(C(C1)=CC(C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)=O)C)OC(=O)CCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955958 |
