| SpectraBase Spectrum ID |
3EGvoh6718L |
| Name |
21.xi-Methyl-17-isocholestan-5-en-3.beta.,16.xi,27-triol triacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
544.376389388 u |
| Formula |
C33H52O6 |
| InChI |
InChI=1S/C33H52O6/c1-20(19-37-22(3)34)9-8-10-21(2)31-30(39-24(5)36)18-29-27-12-11-25-17-26(38-23(4)35)13-15-32(25,6)28(27)14-16-33(29,31)7/h11,20-21,26-31H,8-10,12-19H2,1-7H3 |
| InChIKey |
MBQILNDJDDPFIT-UHFFFAOYSA-N |
| Molecular Weight |
544.773 g/mol |
| SMILES |
C1(CCC2(C(C1)=CCC1C2CCC2(C1CC(C2C(C)CCCC(COC(C)=O)C)OC(C)=O)C)C)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962751 |
