| SpectraBase Spectrum ID |
7DzxSd8WFGI |
| Name |
Androstan-11-one, 3-(acetyloxy)-17-iodo-, (17.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.131789855 u |
| Formula |
C21H31IO3 |
| InChI |
InChI=1S/C21H31IO3/c1-12(23)25-14-8-9-20(2)13(10-14)4-5-15-16-6-7-18(22)21(16,3)11-17(24)19(15)20/h13-16,18-19H,4-11H2,1-3H3/t13?,14?,15-,16-,18-,19+,20-,21-/m0/s1 |
| InChIKey |
AJXVIYZCFVCWPY-SFOBIZPOSA-N |
| Molecular Weight |
458.380 g/mol |
| SMILES |
C[C@]12[C@@]3([C@]([C@]4([C@@](CC3=O)(C)[C@@](I)(CC4)[H])[H])(CCC2CC(CC1)OC(C)=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932614 |
