| SpectraBase Compound ID | GAOlgrgLh7W |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h11,14-18,23H,3-10H2,1-2H3,(H,24,25)/t14-,15-,16-,17+,18-,20-,21-/m0/s1 |
| InChIKey | IOLANHYQSJTGAC-AHGXXGQGSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1wHY3nOSqHQ |
|---|---|
| Name | 20Beta-hydroxy-3-oxopregn-4-en-21-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.214409442 u |
| Formula | C21H30O4 |
| InChI | InChI=1S/C21H30O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h11,14-18,23H,3-10H2,1-2H3,(H,24,25)/t14-,15-,16-,17+,18-,20-,21-/m0/s1 |
| InChIKey | IOLANHYQSJTGAC-AHGXXGQGSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | OC([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(O)[H])=O |