Spironolactone
CAS Number: 52-01-7
Molecular Mass: 416.6 g/mol
Formula: C24H32O4S
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
Synonymes:
Spironolactone, spironolactone, 52-01-7, Aldactone, Verospirone, Spirolactone, Spiresis, Uractone, Xenalon, spironolattone, Espironolactona, Spironolactonum, Abbolactone, Diatensec, Laractone, SC 9420, SC-9420, Spironolactone ceva, Carospir, Spiretic, NSC-150399, DTXSID6034186, 27O7W4T232, CHEBI:9241, 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, Veroshpiron, DTXCID4014186, SC9420, NSC150399, 3-(3-Keto-7-alpha-acetylthio-17-beta-hydroxy-4-androsten-17-alpha-yl)propionic acid lactone, 17alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7alpha-mercapto-3-oxo-, gamma-lactone, acetate, Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-, CARDALIS COMPONENT SPIRONOLACTONE, 7-alpha-(acetylthio)-17-alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, gamma-lactone, NovoSpiroton, Novo Spiroton, Spirono Isis, von ct, spiro, (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione, Gx spironol, Spirospare 25, Spiroctan 25, Spiroctan 50, Ct, Spiro Von, Spirospare 100, (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro(oxolane-2,14'-tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan)-6'-ene-5,5'-dione, 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, Spiroctan 100, RefChem:6256, C03DA01, 7alpha-Acetylsulfanyl-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone, (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro(oxolane-2,14'-tetracyclo(8.7.0.02,7.011,15)heptadecan)-6'-ene-5,5'-dione, 17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic Acid, gamma Lactone, Acetate, 200-133-6, Euteberol, Spirolang, Verospiron, Spiroctan, Urusonin, Aldactone A, Spironocompren, Melarcon, Spiridon, Acelat, Alderon, Spirone, Dira, Spiro-Tablinen, Spironolactone A, Aldopur, Almatol, Aquareduct, Aldace, Deverol, Altex, Berlactone, MFCD00082250, C24H32O4S, CHEMBL1393, 17-Hydroxy-7-alpha-mercapto-3-oxo-17-alpha-pregn-4-ene-21-carboxylic acid-gamma-lactone-7-acetate, Spiro(17H-cyclopenta(a)phenauthrene-17,2'-(3'H)-furan), Spironolattone [DCIT], 17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone acetate, SNL, Aldactide, Spironolactonum [INN-Latin], Espironolactona [INN-Spanish], SC 15983, Spiro[17H-cyclopenta[a]phenauthrene-17,2'-(3'H)-furan], Diatense, 7alpha-Acetylthio-3-oxo-17alpha-pregn-4-ene-21,17beta-carbolactone, Aldactone (TN), SMR000471892, HSDB 3184, EINECS 200-133-6, NSC 150399, BRN 0057767, spirotone, Spiranolactone, Qaialdo, UNII-27O7W4T232, Spironolactone RS, 2oax, 3vhu, CAS-52-01-7, Spironolactone CRS, NCGC00015948-02, 3-(3-Keto-7.alpha.-acetylthio-17.beta.-hydroxy-4-androsten-17.alpha.-yl)propionic acid lactone, 7-.alpha.-(acetylthio)-17-.alpha.-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, .gamma.-lactone, 7-alpha-Acetylthio-3-oxo-17-alpha-pregn-4-ene-21,17-beta-carbolactone, Spironolactone [USP:INN:BAN:JAN], Prestwick0_000128, Prestwick1_000128, Prestwick2_000128, Prestwick3_000128, SC 9420, Aldactone, Spironolactone (Standard), SPIRONOLACTONE [MI], 3'-(3-Oxo-7-alpha-acetylthio-17-beta-hydroxyandrost-4-en-17-beta-yl)propionic acid lactone, SPIRONOLACTONE [INN], SPIRONOLACTONE [JAN], BIDD:PXR0071, SCHEMBL20939, BSPBio_000176, SPIRONOLACTONE [HSDB], SPIRONOLACTONE [IARC], 4-18-00-01601 (Beilstein Handbook Reference), MLS001074672, MLS001333253, MLS001333254, MLS002153245, MLS002207058, MLS002548846, SPIRONOLACTONE [VANDF], SPBio_002115, SPIRONOLACTONE [MART.], BPBio1_000194, GTPL2875, orb1310575, SPIRONOLACTONE [USP-RS], SPIRONOLACTONE [WHO-DD], SPIRONOLACTONE [WHO-IP], HY-B0561R, Spironolactone (JP18/USP/INN), GLXC-10093, HMS1568I18, HMS2090N21, HMS2095I18, HMS2236E06, HMS3259G11, HMS3712I18, Spironolactone - Bio-X trade mark, HY-B0561, Spironolactone, 97.0-103.0%, SPIRONOLACTONE [ORANGE BOOK], Tox21_113047, Tox21_302154, 7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone, BDBM50228080, EBC-09098, HB2799, MSK000578, s4054, SPIRONOLACTONE [EP MONOGRAPH], SPIRONOLACTONE [USP MONOGRAPH], AKOS015896401, SPIRONOLACTONUM [WHO-IP LATIN], AC-4214, CCG-220128, DB00421, FS15791, KS-5234, NC00482, SPIRONOLACTONE COMPONENT CARDALIS, NCGC00015948-10, NCGC00164397-01, NCGC00164397-02, NCGC00164397-03, NCGC00164397-05, NCGC00255229-01, (1R,3aS,3bR,4R,9aR,9bS,11aS)-4-(acetylsulfanyl)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione, 17-alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-alpha-mercapto-3-oxo-, gamma-lactone acetate, BS166385, CPD000471892, Spironolactone 1.0 mg/ml in Acetonitrile, Spironolactone for system suitability CRS, ALDACTAZIDE COMPONENT SPIRONOLACTONE, SPIRONOLACTONE [EMA EPAR VETERINARY], AB00513806, NS00000424, S0260, C07310, C75438, D00443, EN300-123035, AB01275520-01, AB01275520_02, Q422188, SR-01000765419, SR-05000000452, SR-01000765419-2, SR-05000000452-2, BRD-K90027355-001-03-4, BRD-K90027355-001-13-3, BRD-K90027355-001-19-0, Z1546616196, Spironolactone, European Pharmacopoeia (EP) Reference Standard, WLN: L E5 B666 FX OV MUTJ A1 E1 KSV1 F-& CT5VOXTJ, 17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone acetate, Spironolactone, United States Pharmacopeia (USP) Reference Standard, 17.alpha.-Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, acetate, Pregn-4-ene-21-carboxylic acid, .gamma.-lactone, (7.alpha.,17.alpha.)-, Spironolactone for system suitability, European Pharmacopoeia (EP) Reference Standard, 2'',15''-dimethyl-5,5''-dioxo-(9''R)-spiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate, 2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate, 2'',15''-dimethyl-5,5''-dioxospiro[tetrahydrofuran-2,14''-tetracyclo[8.7.0.02,7.011,15]heptadec-6''-ene]-9-yl ethanethioate(Spiranolactone), PREGN-4-ENE-21-CARBOXYLIC ACID, 7-(ACETYLTHIO)-17-HYDROXY-3-OXO-,.GAMMA.-LACTONE, (7.ALPHA.,17.ALPHA.)-, S-((2'R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate, S-(2''R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,5''-dioxo-1,2,3,4'',5'',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3''H-spiro[cyclopenta[a]phenanthrene-17,2''-furan]-7-yl ethanethioate, S-[(1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-Dimethyl-5',7-dioxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-4-yl] ethanethioate, S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate, S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 278.95 | - | 8.95 | [86] |
| 1-Butanol | 283.65 | - | 10.89 | [86] |
| 1-Butanol | 288.55 | - | 14.18 | [86] |
| 1-Butanol | 293.45 | - | 18.06 | [86] |
| 1-Butanol | 298.25 | - | 21.35 | [86] |
| 1-Butanol | 303.05 | - | 26.35 | [86] |
| 1-Butanol | 308.15 | - | 33.1 | [86] |
| 1-Butanol | 312.95 | - | 40.46 | [86] |
| 1-Butanol | 317.65 | - | 49.63 | [86] |
| 1-Propanol | 278.4 | - | 12.92 | [86] |
| 1-Propanol | 283.65 | - | 14.68 | [86] |
| 1-Propanol | 288.35 | - | 18.28 | [86] |
| 1-Propanol | 293.25 | - | 22.11 | [86] |
| 1-Propanol | 298.15 | - | 27.2 | [86] |
| 1-Propanol | 303.05 | - | 33.61 | [86] |
| 1-Propanol | 307.95 | - | 41.79 | [86] |
| 1-Propanol | 312.9 | - | 52.73 | [86] |
| 1-Propanol | 318.35 | - | 66.27 | [86] |
| Ethanol | 278.75 | - | 12.35 | [86] |
| Ethanol | 283.55 | - | 14.21 | [86] |
| Ethanol | 288.45 | - | 17.11 | [86] |
| Ethanol | 293.45 | - | 22.21 | [86] |
| Ethanol | 298.35 | - | 28.09 | [86] |
| Ethanol | 303.15 | - | 34.81 | [86] |
| Ethanol | 308.25 | - | 42.81 | [86] |
| Ethanol | 313.15 | - | 54.22 | [86] |
| Ethanol | 317.95 | - | 68.36 | [86] |
| Ethyl acetate | 278.85 | - | 79.31 | [86] |
| Ethyl acetate | 283.65 | - | 87.04 | [86] |
| Ethyl acetate | 288.55 | - | 98.85 | [86] |
| Ethyl acetate | 293.45 | - | 107.4 | [86] |
| Ethyl acetate | 298.3 | - | 122.3 | [86] |
| Ethyl acetate | 303.15 | - | 136.0 | [86] |
| Ethyl acetate | 308.1 | - | 155.3 | [86] |
| Ethyl acetate | 312.95 | - | 178.1 | [86] |
| Ethyl acetate | 317.75 | - | 196.5 | [86] |
| Isopropanol | 278.45 | - | 5.51 | [86] |
| Isopropanol | 283.55 | - | 7.076 | [86] |
| Isopropanol | 288.4 | - | 9.196 | [86] |
| Isopropanol | 293.25 | - | 11.33 | [86] |
| Isopropanol | 298.2 | - | 14.4 | [86] |
| Isopropanol | 303.05 | - | 18.55 | [86] |
| Isopropanol | 307.95 | - | 23.94 | [86] |
| Isopropanol | 312.9 | - | 30.65 | [86] |
| Isopropanol | 317.55 | - | 39.03 | [86] |
| Methanol | 278.85 | - | 2.115 | [86] |
| Methanol | 283.65 | - | 2.781 | [86] |
| Methanol | 288.55 | - | 3.68 | [86] |
| Methanol | 293.45 | - | 4.22 | [86] |
| Methanol | 298.3 | - | 6.258 | [86] |
| Methanol | 303.15 | - | 8.27 | [86] |
| Methanol | 308.1 | - | 10.48 | [86] |
| Methanol | 312.95 | - | 13.97 | [86] |
| Methanol | 317.75 | - | 18.22 | [86] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 1900.5765 |
| PMI2 | 5260.7027 |
| PMI3 | 6442.5652 |
| NPR1 | 0.2950 |
| NPR2 | 0.8166 |
| RadiusOfGyration | 4.0408 |
| InertialShapeFactor | 0.0004 |
| Eccentricity | 0.9555 |
| Asphericity | 0.3601 |
| SpherocityIndex | 0.2985 |
| PBF | 1.0946 |