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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
Names and Synonyms:
Spironolactone
SC 9420
Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, γ-lactone, (7α,17α)-
17α-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7α-mercapto-3-oxo-, γ-lactone, acetate
Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregn-4-ene-21-carboxylic acid deriv.
3-(3-keto-7α-Acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid lactone
Aldactone
Aldactone A
17-Hydroxy-7α-mercapto-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone 7-acetate
3-(3-Oxo-7α-acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid-γ-lactone
Spironolactone
Spironolactone A
3′-(3-Oxo-7α-acetylthio-17β-hydroxyandrost-4-en-17α-yl)-propionic acid lactone
7α-Acetylthio-3-oxo-17α-pregn-4-ene-21,17β-carbolactone
Verospiron
7α-(Acetylthio)-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone
Verospirone
Spiresis
Spiridon
Spirolang
Spirone
Uractone
Spirolactone
Duraspiron
Spiretic
Spiroderm
Altex
Urusonin
Osyrol
Dira
Supra-Puren
Almatol
Spiro-Tablinen
Aquareduct
Aldace
Sagisal
Xenalon
Aldopur
Laractone
Sincomen
Osiren
Suracton
Nefurofan
Lacalmin
Abbolactone
Lacdene
Spirolone
Diatensec
Deverol
Euteberol
Spiroctan
NSC 150399
Quimolactona
Berlactone
Novo-Spiroton
Spironol
Identifiers:
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
Key Properties
Melting Point
134-135 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.58 g/mol | CAS Common Chemistry |
| 416.58300000000025 g/mol | RDKit | |
| 416.2021305039999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 112.21000000000006 | RDKit |
