Spironolactone | SBID = 26 | Compound | Pubchem logo

Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 85.7
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 2.9
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 7.0
3D Volume/Å3: 325.0
Sum Formula: C24H32O4S
M / g/mol: 416.576
Complexity: 818.0
Number of Conformers: 1.0

Identifiers

  • Tags: typical guest, drug
  • Name: Spironolactone
  • Preferred Abbreviation: Spironolactone
  • IUPAC Name: 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
  • CAS: 52-01-7
  • CID: 5833
  • InChiKey: LXMSZDCAJNLERA-ZHYRCANASA-N
  • 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
  • CanoSmiles: CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
  • IsoSmiles: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C