| SpectraBase Compound ID | 6oeSVXqjLzv |
|---|---|
| InChI | InChI=1S/C22H30O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4-5,8,10,12,14,17-20,23H,6-7,9,11,13H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 |
| InChIKey | XYFRYUITFYTGTP-HOFZUOGSSA-N |
| Mol Weight | 326.48 g/mol |
| Molecular Formula | C22H30O2 |
| Exact Mass | 326.22458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FdvUyIDoPCH |
|---|---|
| Name | Pregna-1,4,6-trien-3-one, 21-hydroxy-20-methyl-, (20S)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.224580204 u |
| Formula | C22H30O2 |
| InChI | InChI=1S/C22H30O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4-5,8,10,12,14,17-20,23H,6-7,9,11,13H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 |
| InChIKey | XYFRYUITFYTGTP-HOFZUOGSSA-N |
| Molecular Weight | 326.480 g/mol |
| SMILES | [C@@]12(C(C=C[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@]13[H])C)([C@@](CO)(C)[H])[H])[H])[H])=CC(C=C2)=O)C |