| SpectraBase Spectrum ID |
C3LqGYzjaij |
| Name |
Cholestan-3-one, 4,5-dedihydro-4-hydroxy- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.334130655 u |
| Formula |
C27H44O2 |
| InChI |
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey |
WCQLDMUOLPPXFV-OLZFZNDLSA-N |
| Molecular Weight |
400.647 g/mol |
| SMILES |
C1(CC[C@]2(C(=C1O)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.893377 |
