(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

• ChemBase ID: 313120
• Molecular Formular: C24H32O4S
• Molecular Mass: 416.57348
• Monoisotopic Mass: 416.2021305
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)SC(=O)C)[C@H]2[C@](CC1)([C@]1(CC2)OC(=O)CC1)C)C
• Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
• 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
• InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• IUPAC Traditional name: spironolactone
• Synonyms: spironolactone

Database IDs

• CAS Number: 52-01-7

CALCULATED PROPERTIES

• Acid pKa: 18.006086
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6367545
• LogD (pH = 7.4): 3.6367545
• Log P: 3.6367545
• Molar Refractivity: 113.5043 cm^3
• Polarizability: 45.06745 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Androgen Receptor

Product Information

• Salt Data: Free Base