Metabolite 7-alpha-thiomethylspironolactone
- Name
- 7-alpha-thiomethylspironolactone
- Description
- Not Available
- Structure
- Synonyms
- (7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-METHYLSULFANYL-SPIRO(2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-17,5'-TETRAHYDROFURAN)-2',3-DIONE / 3-(3-OXO-7.ALPHA.-METHYLTHIO-17.BETA.-HYDROXY-4-ANDROSTEN-17.ALPHA.-YL)PROPIONIC ACID .GAMMA.-LACTONE / 7-DE(ACETYLTHIO)-7.ALPHA.-(METHYLTHIO)SPIRONOLACTONE / 7-THIOMETHYLSPIROLACTONE / 7.ALPHA.-(METHYLTHIO)SPIRONOLACTONE / 7.ALPHA.-(THIOMETHYL)SPIROLACTONE / 7.ALPHA.-(THIOMETHYL)SPIRONOLACTONE / SPIRONOLACTONE METABOLITE M4
- External IDs
- SC-26519
- UNII
- 0YU66JY4WL
- CAS number
- 38753-77-4
- Weight
- Average: 388.57
Monoisotopic: 388.207216064 - Chemical Formula
- C23H32O3S
- InChI Key
- FWRDLPQBEOKIRE-RJKHXGPOSA-N
- InChI
- InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1
- IUPAC Name
- (1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione
- SMILES
- [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC
- Reactions
- Spironolactone 7-alpha-thiospironolactone
- 7-alpha-thiospironolactone Canrenone
- 7-alpha-thiospironolactone 7-alpha-thiomethylspironolactone
- 7-alpha-thiomethylspironolactone 3alpha-hydroxythiomethylspironolactone
- 7-alpha-thiomethylspironolactone 3beta-hydroxythiomethylspironolactone
- 7-alpha-thiomethylspironolactone 6-beta-7-alpha-thiomethylspironolactone
- Spironolactone 7-alpha-thiospironolactone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.63722 predictedDeepCCS 1.0 (2019) [M+H]+ 196.53264 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.86162 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 142539
- ChEMBL
- CHEMBL3544705
- ZINC
- ZINC000006067531
- Predicted Properties
Property Value Source Water Solubility 0.00261 mg/mL ALOGPS logP 3.35 ALOGPS logP 4.18 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 17.94 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 108.69 m3·mol-1 Chemaxon Polarizability 43.96 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon