Metabolite Canrenone
- Name
- Canrenone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 340.4559
Monoisotopic: 340.203844762 - Chemical Formula
- C22H28O3
- InChI Key
- UJVLDDZCTMKXJK-WNHSNXHDSA-N
- InChI
- InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
- IUPAC Name
- (1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydrospiro[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=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]- 192.2057639 predictedDarkChem Lite v0.1.0 [M-H]- 192.7230639 predictedDarkChem Lite v0.1.0 [M-H]- 183.92747 predictedDeepCCS 1.0 (2019) [M-H]- 192.2057639 predictedDarkChem Lite v0.1.0 [M-H]- 192.7230639 predictedDarkChem Lite v0.1.0 [M-H]- 183.92747 predictedDeepCCS 1.0 (2019) [M+H]+ 191.0078639 predictedDarkChem Lite v0.1.0 [M+H]+ 193.1812639 predictedDarkChem Lite v0.1.0 [M+H]+ 185.82289 predictedDeepCCS 1.0 (2019) [M+H]+ 191.0078639 predictedDarkChem Lite v0.1.0 [M+H]+ 193.1812639 predictedDarkChem Lite v0.1.0 [M+H]+ 185.82289 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.8228639 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.2297639 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.38304 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.8228639 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.2297639 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.38304 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0003033
- ChemSpider
- 13192
- ChEBI
- 135445
- ChEMBL
- CHEMBL1463345
- ZINC
- ZINC000003881648
- Wikipedia
- Canrenone
- Predicted Properties
Property Value Source Water Solubility 0.0042 mg/mL ALOGPS logP 2.79 ALOGPS logP 3.6 Chemaxon logS -4.9 ALOGPS pKa (Strongest Basic) -4.8 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 0 Chemaxon Refractivity 97.48 m3·mol-1 Chemaxon Polarizability 38.67 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