| CAS Number | 132458-33-4 |
| Catalog Number | AG01CBCX(AGN-PC-0WBNS6) |
| Chemical Name | 20,21-Dehydro Spironolactone |
| IUPAC Name | S-[(7R,10R,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate |
| InChI | InChI=1S/C24H30O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h7,11-12,17-19,21H,4-6,8-10,13H2,1-3H3/t17?,18?,19-,21?,22+,23+,24-/m1/s1 |
| InChI Key | KCWOLKZQDUPWRC-LJODGORCSA-N |
| MDL Number | MFCD24386515 |
| Molecular Formula | C24H30O4S |
| Molecular Weight | 414.5576 |
| SMILES | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45OC(=O)C=C5)[C@H]13 |
| Synonyms | |
| Complexity | 859 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 414.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 414.56g/mol |
| Monoisotopic Mass | 414.186g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 85.7A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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