| SpectraBase Spectrum ID |
12bbU0uRVSA |
| Name |
3.beta.-Acetoxypregna-5,14,16-trien-20-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.219494823 u |
| Formula |
C23H30O3 |
| InChI |
InChI=1S/C23H30O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7-8,17-18,21H,6,9-13H2,1-4H3/t17-,18-,21-,22-,23+/m0/s1 |
| InChIKey |
QLMXZKMIBONXSF-KCRBMJMASA-N |
| Molecular Weight |
354.490 g/mol |
| SMILES |
[C@@]12(C([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])=CC=C1C(=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871709 |
