| SpectraBase Spectrum ID |
575YqMxbkxW |
| Name |
Cholestane-2-acetic acid, 3-oxo-, methyl ester, (2.alpha.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.375995467 u |
| Formula |
C30H50O3 |
| InChI |
InChI=1S/C30H50O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-22-17-27(31)21(16-28(32)33-6)18-30(22,5)26(23)14-15-29(24,25)4/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,29-,30+/m1/s1 |
| InChIKey |
DUPGQRZBGLTKGN-KXFCLKIPSA-N |
| Molecular Weight |
458.727 g/mol |
| SMILES |
[C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)[C@@](C1)(CC(=O)OC)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.855467 |
