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Spironolactone
CAS: 52-01-7 | C24H32O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-01-7
Molecular Formula:
C24H32O4S
Molecular Weight:
416.58300000000025 g/mol
Names and Synonyms:
Spironolactone
Common Name
Spironol
Synonym
Novo-Spiroton
Synonym
Berlactone
Synonym
Quimolactona
Synonym
NSC 150399
Synonym
Spiroctan
Synonym
Euteberol
Synonym
Deverol
Synonym
Diatensec
Synonym
Spirolone
Synonym
Lacdene
Synonym
Abbolactone
Synonym
Lacalmin
Synonym
Nefurofan
Synonym
Suracton
Synonym
Osiren
Synonym
Sincomen
Synonym
Laractone
Synonym
Aldopur
Synonym
Xenalon
Synonym
Sagisal
Synonym
Aldace
Synonym
Aquareduct
Synonym
Spiro-Tablinen
Synonym
Almatol
Synonym
Supra-Puren
Synonym
Dira
Synonym
Osyrol
Synonym
Urusonin
Synonym
Altex
Synonym
Spiroderm
Synonym
Spiretic
Synonym
Duraspiron
Synonym
Spirolactone
Synonym
Uractone
Synonym
Spirone
Synonym
Spirolang
Synonym
Spiridon
Synonym
Spiresis
Synonym
Verospirone
Synonym
7α-(Acetylthio)-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone
Synonym
Verospiron
Synonym
7α-Acetylthio-3-oxo-17α-pregn-4-ene-21,17β-carbolactone
Synonym
3′-(3-Oxo-7α-acetylthio-17β-hydroxyandrost-4-en-17α-yl)-propionic acid lactone
Synonym
Spironolactone A
Synonym
Spironolactone
Synonym
3-(3-Oxo-7α-acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid-γ-lactone
Synonym
17-Hydroxy-7α-mercapto-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone 7-acetate
Synonym
Aldactone A
Synonym
Aldactone
Synonym
3-(3-keto-7α-Acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid lactone
Synonym
Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregn-4-ene-21-carboxylic acid deriv.
Synonym
17α-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7α-mercapto-3-oxo-, γ-lactone, acetate
Synonym
Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, γ-lactone, (7α,17α)-
Synonym
SC 9420
Synonym
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 416.58 g/mol | Legacy Database |
| cas-canonical-smile | O=C(SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC54OC(=O)CC5)C13)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N None | Legacy Database |
| cas-melting-point | 134-135 °C None | Legacy Database |
| cas-name | Spironolactone None | Legacy Database |
| LogP | 4.852300000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 416.58300000000025 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 416.2021305039999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 112.21000000000006 | RDKit |