Spironolactone

C₂₄H₃₂O₄S — CID 5833

About Spironolactone

Spironolactone (PubChem CID 5833) has the molecular formula C₂₄H₃₂O₄S and a molecular weight of 416.58 g/mol. Its IUPAC name is S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate.

Molecular Properties

• Compound Name: Spironolactone
• PubChem CID: 5833
• Molecular Formula: C₂₄H₃₂O₄S
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.20
• IUPAC Name: S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
• SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
• InChI: InChI=1S/C24H32O4S/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/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
• InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
• XLogP: 4.85
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Spironolactone?

The IUPAC name of Spironolactone (CID 5833) is S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate.

What is the SMILES notation for Spironolactone?

The canonical SMILES for Spironolactone is CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.

What is the InChIKey of Spironolactone?

The InChIKey is LXMSZDCAJNLERA-ZHYRCANASA-N. The full InChI is InChI=1S/C24H32O4S/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/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1.

What are the key properties of Spironolactone?

Spironolactone has a molecular weight of 416.58 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Spironolactone is sourced from PubChem (CID 5833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5833 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2475 — approved-drug record (CC BY-SA 4.0)

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