Chemical Properties of Spironolactone (CAS 52-01-7)

Spironolactone

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-/m1/s1
InChI Key
LXMSZDCAJNLERA-PJKOONHHSA-N
Formula
C24H32O4S
SMILES
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
Molecular Weight1
416.57
CAS
52-01-7
Other Names
  • 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone 7-acetate
  • 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone acetate
  • 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone 7-acetate
  • 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone acetate
  • 17-«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-«alpha»-mercapto-3-oxo-«gamma»-lactone
  • 17-«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-«alpha»-mercapto-3-oxo-«gamma»-lactone
  • 17«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7«alpha»-mercapto-3-oxo-, «gamma»-lactone, acetate
  • 17«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7«alpha»-mercapto-3-oxo-, «gamma»-lactone, acetate
  • 3'-(3-Oxo-7-«alpha»-acetylthio-17-«beta»-hydroxyandrost-4-en-17-«beta»-yl)propionic acid lactone
  • 3'-(3-Oxo-7-«alpha»-acetylthio-17-«beta»-hydroxyandrost-4-en-17-«beta»-yl)propionic acid lactone
  • 3-(3-Keto-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid lactone
  • 3-(3-Keto-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid lactone
  • 3-(3-Oxo-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid-«gamma»-lactone
  • 3-(3-Oxo-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid-«gamma»-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
  • 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
  • Abbolactone
  • Acelat
  • Aldace
  • Aldactone
  • Aldactone A
  • Alderon
  • Aldopur
  • Almatol
  • Altex
  • Aquareduct
  • Berlactone
  • Deverol
  • Diatensec
  • Dira
  • Duraspiron
  • Euteberol
  • Lacalmin
  • Lacdene
  • Laractone
  • Melarcon
  • Nefurofan
  • Osiren
  • Osyrol
  • Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, «gamma»-lactone, (7«alpha»,17«alpha»)-
  • Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, «gamma»-lactone, (7«alpha»,17«alpha»)-
  • SC 15983
  • SC 9420
  • Sagisal
  • Sincomen
  • Spiresis
  • Spiretic
  • Spiridon
  • Spiro-Tablinen
  • Spiroctan
  • Spiroctanie
  • Spiroderm
  • Spirolactone
  • Spirolakton
  • Spirolang
  • Spirolone
  • Spirone
  • Spironocompren
  • Spironolactone A
  • Supra-puren
  • Suracton
  • Uractone
  • Urusonin
  • Verospiron
  • Verospirone
  • Xenalon
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Physical Properties

Property Value Unit Source
ω 0.5964 Relay (1.0) Calculated Property
ΔfG° -56.31 kJ/mol Joback Calculated Property
ΔfH°gas -710.74 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 32.80 kJ/mol Joback Calculated Property
ΔvapH° 132.71 kJ/mol Relay (1.0) Calculated Property
IE 8.71 eV Relay (1.0) Calculated Property
log10WS [-4.20; -4.17]   Show Hide
log10WS -4.20 Aq. Solubility Prediction
log10WS -4.17 Estimated Solubility
logPoct/wat 4.852 Crippen Calculated Property
McVol 317.350 ml/mol McGowan Calculated Property
Pc 1611.58 kPa Joback Calculated Property
Inp 3280.00 NIST
Tboil 712.97 K Relay (1.0) Calculated Property
Tc 1024.89 K Relay (1.0) Calculated Property
Tfus [407.65; 481.57] K Show Hide
Tfus 407.65 K Aq. Solubility Prediction
Tfus 481.57 K Determination and correlation of solubility of spironolactone form II in pure solvents and binary solvent mixtures
Vc 1.115 m3/kmol Relay (1.0) Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1278.66; 1627.47] J/mol×K [1088.60; 1370.40] Show Hide
Cp,gas 1278.66 J/mol×K 1088.60 Joback Calculated Property
Cp,gas 1324.26 J/mol×K 1135.57 Joback Calculated Property
Cp,gas 1373.94 J/mol×K 1182.53 Joback Calculated Property
Cp,gas 1428.39 J/mol×K 1229.50 Joback Calculated Property
Cp,gas 1488.32 J/mol×K 1276.47 Joback Calculated Property
Cp,gas 1554.45 J/mol×K 1323.43 Joback Calculated Property
Cp,gas 1627.47 J/mol×K 1370.40 Joback Calculated Property

Similar Compounds

Nalmefene. Strychnine. 3-O,6-O,N-Triacetylnormorphine. Benzylmorphine. Nicocodine. Buprenorphine. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergotamine.

Find more compounds similar to Spironolactone.

Mixtures

Sources

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