| SpectraBase Spectrum ID |
GyAyGuK9DW8 |
| Name |
Pregn-5-en-20-one, 3-(acetyloxy)-16-bromo-, (3.beta.,16.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
436.161307920 u |
| Formula |
C23H33BrO3 |
| InChI |
InChI=1S/C23H33BrO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-/m0/s1 |
| InChIKey |
USMVITRIRORNNZ-LXGBQXIBSA-N |
| Molecular Weight |
437.418 g/mol |
| SMILES |
[C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(C[C@]([C@@]2(C(=O)C)[H])(Br)[H])[H])C)[H])[H])C)(OC(C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872527 |
