Metabolite 7-alpha-thiospironolactone
- Name
- 7-alpha-thiospironolactone
- Description
- Not Available
- Structure
- Synonyms
- (7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-SULFANYL-SPIRO(2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-17,5'-TETRAHYDROFURAN)-2',3-DIONE / 7.ALPHA.-THIOSPIROLACTONE / 7.ALPHA.-THIOSPIRONOLACTONE / DEACETYLSPIRONOLACTONE / MERCAPTOSPIRONOLACTONE / SPIRONOLACTONE METABOLITE M3
- External IDs
- SC-24813
- UNII
- 4LH70U7H4Z
- CAS number
- 38753-76-3
- Weight
- Average: 374.54
Monoisotopic: 374.191566 - Chemical Formula
- C22H30O3S
- InChI Key
- NZCDWYJROUPYPT-NYTLBARGSA-N
- InChI
- InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
- IUPAC Name
- (1R,3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-4-sulfanyl-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])(S)CC2=CC(=O)CC[C@]12C
- 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]- 189.12016 predictedDeepCCS 1.0 (2019) [M+H]+ 191.01558 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.66794 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 106700
- ChEBI
- 185845
- ChEMBL
- CHEMBL3544689
- ZINC
- ZINC000005138852
- Predicted Properties
Property Value Source Water Solubility 0.00144 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.8 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 10 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.37 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 104.04 m3·mol-1 Chemaxon Polarizability 41.75 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