Spironolactone 1-t
Basic information
- CAS
117803-78-8- Standard SMILES
[3H]C1CC(=O)C=C2C[C@@H](SC(C)=O)[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C- InChIKey
LXMSZDCAJNLERA-DQRCKVONSA-N- Molecular formula
- C24H32O4S
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.21035492
Names & identifiers
- Preferred name
- Spironolactone 1-t
- IUPAC
- S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1-tritiospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
Names & synonyms
Spironolactone 1-tSpironolactone H-3HP84A7VHS3117803-78-8Pregn-4-ene-1-t-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-
Database identifiers
- CAS
117803-78-8- PubChem CID
- 12358366
- UNII
- HP84A7VHS3
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 818
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Compound notes
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