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Molecule

Spironolactone

CAS: 52-01-7 · C24H32O4S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
52-01-7
Molecular Formula
C24H32O4S
Molecular Mass
416.58 g/mol

Identifiers

CAS Registry Number

52-01-7

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 Key

LXMSZDCAJNLERA-ZHYRCANASA-N

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

Names and Synonyms

  • Spironolactone Common Name
  • SC 9420 Synonym
  • Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, γ-lactone, (7α,17α)- Synonym
  • 17α-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7α-mercapto-3-oxo-, γ-lactone, acetate Synonym
  • Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregn-4-ene-21-carboxylic acid deriv. Synonym
  • 3-(3-keto-7α-Acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid lactone Synonym
  • Aldactone Synonym
  • Aldactone A Synonym
  • 17-Hydroxy-7α-mercapto-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone 7-acetate Synonym
  • 3-(3-Oxo-7α-acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid-γ-lactone Synonym
  • Spironolactone Synonym
  • Spironolactone A Synonym
  • 3′-(3-Oxo-7α-acetylthio-17β-hydroxyandrost-4-en-17α-yl)-propionic acid lactone Synonym
  • 7α-Acetylthio-3-oxo-17α-pregn-4-ene-21,17β-carbolactone Synonym
  • Verospiron Synonym
  • 7α-(Acetylthio)-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone Synonym
  • Verospirone Synonym
  • Spiresis Synonym
  • Spiridon Synonym
  • Spirolang Synonym
  • Spirone Synonym
  • Uractone Synonym
  • Spirolactone Synonym
  • Duraspiron Synonym
  • Spiretic Synonym
  • Spiroderm Synonym
  • Altex Synonym
  • Urusonin Synonym
  • Osyrol Synonym
  • Dira Synonym
  • Supra-Puren Synonym
  • Almatol Synonym
  • Spiro-Tablinen Synonym
  • Aquareduct Synonym
  • Aldace Synonym
  • Sagisal Synonym
  • Xenalon Synonym
  • Aldopur Synonym
  • Laractone Synonym
  • Sincomen Synonym
  • Osiren Synonym
  • Suracton Synonym
  • Nefurofan Synonym
  • Lacalmin Synonym
  • Abbolactone Synonym
  • Lacdene Synonym
  • Spirolone Synonym
  • Diatensec Synonym
  • Deverol Synonym
  • Euteberol Synonym
  • Spiroctan Synonym
  • NSC 150399 Synonym
  • Quimolactona Synonym
  • Berlactone Synonym
  • Novo-Spiroton Synonym
  • Spironol Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 416.58 g/mol CAS Common Chemistry
416.58300000000025 g/mol RDKit
416.583 g/mol RDKit
416.576 g/mol chempirical lib
Canonical SMILES O=C(SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC54OC(=O)CC5)C13)C CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N CAS Common Chemistry
Melting Point 134-135 °C CAS Common Chemistry
Name Spironolactone CAS Common Chemistry
Heavy Atom Count 29 RDKit
Hydrogen Bond Acceptors 5 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 1 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 60.44 Ų RDKit
LogP 4.852300000000005 RDKit
4.8523 RDKit
Molar Refractivity 112.21000000000006 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.7917 RDKit
0.79 chempirical lib
Exact Mass 416.2021305039999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 416.58 g/mol. Edit any field — others recompute live.

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