Metabolite 6-beta-7-alpha-thiomethylspironolactone
- Name
- 6-beta-7-alpha-thiomethylspironolactone
- Description
- Not Available
- Structure
Structure for 6-beta-7-alpha-thiomethylspironolactone
- Synonyms
- (7S,8R,9S,10R,13S,14S,17R)-6-HYDROXY-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-6.BETA.,17.BETA.-DIHYDROXY-4-ANDROSTEN-17.ALPHA.-YL)PROPIONIC ACID .GAMMA. LACTONE / 6-HYDROXY-7-THIOMETHYLSPIROLACTONE / 6.BETA.-HYDROXY-7.ALPHA.-(METHYLTHIO)SPIROLACTONE / 6.BETA.-HYDROXY-7.ALPHA.-(THIOMETHYL)SPIROLACTONE / 6.BETA.-HYDROXY-7.ALPHA.-THIOMETHYLSPIROLACTONE / 6.BETA.,17-DIHYDROXY-7.ALPHA.-METHYLTHIO-3-OXO-17.ALPHA.-PREGN-4-ENE-21-CARBOXYLIC ACID .GAMMA.-LACTONE / SPIRONOLACTONE METABOLITE M5
- UNII
- 4A93WO4Z3G
- CAS number
- 42219-60-3
- Weight
- Average: 404.57
Monoisotopic: 404.202130684 - Chemical Formula
- C23H32O4S
- InChI Key
- NWLBSWATTSRBOV-DFSNYPBXSA-N
- InChI
- InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1
- IUPAC Name
- (1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-hydroxy-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](SC)[C@@H](O)C2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 24746583
- ChEMBL
- CHEMBL3638306
- ZINC
- ZINC000006067543
- Predicted Properties
Property Value Source logP 3.19 Chemaxon pKa (Strongest Acidic) 13.97 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 109.97 m3·mol-1 Chemaxon Polarizability 44.78 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