| SpectraBase Spectrum ID |
4PaE7bquvun |
| Name |
A-Homocholestane, 3,5-epoxy-4A-iodo-3-methyl-, (3.alpha.,4A.beta.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
540.282811197 u |
| Formula |
C29H49IO |
| InChI |
InChI=1S/C29H49IO/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-25-26(30)29(6,31-25)17-16-28(24,5)23(20)14-15-27(21,22)4/h18-26H,7-17H2,1-6H3/t19-,20+,21-,22+,23?,24?,25?,26+,27-,28-,29+/m1/s1 |
| InChIKey |
GZPYDOWQDVSSAL-KGZKYYLTSA-N |
| Molecular Weight |
540.614 g/mol |
| SMILES |
[C@@]12(C(C3O[C@](CC2)(C)[C@]3(I)[H])CC[C@]2([C@@]3(CC[C@@]([C@]3(CCC12)C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.943816 |
