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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
Spironol
Novo-Spiroton
Berlactone
Quimolactona
NSC 150399
Spiroctan
Euteberol
Deverol
Diatensec
Spirolone
Lacdene
Abbolactone
Lacalmin
Nefurofan
Suracton
Osiren
Sincomen
Laractone
Aldopur
Xenalon
Sagisal
Aldace
Aquareduct
Spiro-Tablinen
Almatol
Supra-Puren
Dira
Osyrol
Urusonin
Altex
Spiroderm
Spiretic
Duraspiron
Spirolactone
Uractone
Spirone
Spirolang
Spiridon
Spiresis
Verospirone
7α-(Acetylthio)-17-hydroxy-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone
Verospiron
7α-Acetylthio-3-oxo-17α-pregn-4-ene-21,17β-carbolactone
3′-(3-Oxo-7α-acetylthio-17β-hydroxyandrost-4-en-17α-yl)-propionic acid lactone
Spironolactone A
Spironolactone
3-(3-Oxo-7α-acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid-γ-lactone
17-Hydroxy-7α-mercapto-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone 7-acetate
Aldactone A
Aldactone
3-(3-keto-7α-Acetylthio-17β-hydroxy-4-androsten-17α-yl)propionic acid lactone
Spiro[17H-cyclopenta[a]phenanthrene-17,2′(5′H)-furan], pregn-4-ene-21-carboxylic acid deriv.
17α-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7α-mercapto-3-oxo-, γ-lactone, acetate
Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, γ-lactone, (7α,17α)-
SC 9420
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | 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 | 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 | Legacy Database | |
| cas-inchi-key | InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N | Legacy Database | |
| cas-melting-point | 134-135 °C | Legacy Database | |
| cas-name | Spironolactone | Legacy Database | |
| LogP | 4.852300000000005 | RDKit | |
| Molecular | Molecular Weight | 416.58300000000025 g/mol | RDKit |
| Exact | Exact Molecular Weight | 416.2021305039999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 29 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 60.44 Ų | RDKit |
| Molar | Molar Refractivity | 112.21000000000006 | RDKit |
