| SpectraBase Compound ID | FPYG8uDNNyT |
|---|---|
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | XMRPGKVKISIQBV-BJMCWZGWSA-N |
| Mol Weight | 316.5 g/mol |
| Molecular Formula | C21H32O2 |
| Exact Mass | 316.24023 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | EaCWhcJ237A |
|---|---|
| Name | 5α-Pregnan-3,20-dione |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 566-65-4 |
| ChEBI ID | 28952 |
| Comments | Saturated 5-alpha-pregnane-3,20-dione(allo) - Sigma-Aldrich; Solvent CDCl3; pH , temperature 298 K |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C21 H32 O2 |
| IUPAC Name | (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; (5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | XMRPGKVKISIQBV-BJMCWZGWSA-N |
| KEGG Compound ID | C03681 |
| KEGG Pathways | PATH: ko00140 C21-Steroid hormone metabolism |
| PubChem Compound ID | 92810 |
| SMILES | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| Source File Reference | bmse000490 |