SpectraBase Compound ID | 9XEqjkz6SQo |
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InChI | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 |
InChIKey | WHBHBVVOGNECLV-OBQKJFGGSA-N |
Mol Weight | 346.47 g/mol |
Molecular Formula | C21H30O4 |
Exact Mass | 346.214409 g/mol |
SpectraBase Spectrum ID | HYKc6ghSAPV |
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Name | Cortexolone |
Acquisition Mode | SIMULTANEOUS |
Comments | Saturated cortexolone - 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 H30 O4 |
IUPAC Name | (13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (13S)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (13S)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (13S)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
InChI | InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 |
InChIKey | WHBHBVVOGNECLV-OBQKJFGGSA-N |
PubChem Compound ID | 16219924 |
SMILES | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C |
Source File Reference | bmse000512 |