Metabolite 3beta-hydroxythiomethylspironolactone
- Name
- 3beta-hydroxythiomethylspironolactone
- Description
- Not Available
- Structure
Structure for 3beta-hydroxythiomethylspironolactone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 390.58
Monoisotopic: 390.222866129 - Chemical Formula
- C23H34O3S
- InChI Key
- DIYKBOABTLXNQD-SEUNIJHQSA-N
- InChI
- InChI=1S/C23H34O3S/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/h12,15-18,20,24H,4-11,13H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23+/m0/s1
- IUPAC Name
- (1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-7-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'-oxolan]-5'-one
- SMILES
- [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=C[C@@H](O)CC[C@]12C)SC
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.28796 predictedDeepCCS 1.0 (2019) [M+H]+ 191.11284 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.3946 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 20564651
- Predicted Properties
Property Value Source Water Solubility 0.00329 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.77 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 17.5 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 109.58 m3·mol-1 Chemaxon Polarizability 44.4 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