| SpectraBase Spectrum ID |
6O4zL6tbCe6 |
| Name |
Cholestan-3-one, 4-methyl-, (5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.370516165 u |
| Formula |
C28H48O |
| InChI |
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-25H,7-17H2,1-6H3/t19-,20?,21+,22-,23+,24+,25+,27-,28+/m1/s1 |
| InChIKey |
CMDFMNRXDJEXBA-WJBWMYRNSA-N |
| Molecular Weight |
400.691 g/mol |
| SMILES |
C1(CC[C@]2([C@](C1C)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(CCCC(C)C)[H])[H])[H])C)[H])[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942574 |
