| CAS Number | 209253-81-6 |
| Catalog Number | AG00C2JV(AGN-PC-0WA2CF) |
| Chemical Name | 7b-Eplerenone |
| IUPAC Name | methyl (2S,9S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate |
| InChI | InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16-,17+,19-,21-,22-,23+,24?/m0/s1 |
| InChI Key | JUKPWJGBANNWMW-HICGTVDGSA-N |
| MDL Number | MFCD01311759 |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.4914 |
| SMILES | COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14 |
| Synonyms | 209253-81-6,
7|A-Eplerenone,
DTXSID60747702,
PUBCHEM_71316370,
(7|A,11|A,17|A)-9,11-Epoxy-17-hydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid |A-Lactone Methyl Ester,
|
| Complexity | 907 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 414.204g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 414.498g/mol |
| Monoisotopic Mass | 414.204g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 82.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
Lot Number