potassium 3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl]propanoate

• ChemBase ID: 313090
• Molecular Formular: C22H29KO4
• Molecular Mass: 396.56156
• Monoisotopic Mass: 396.17029109
• SMILES: [C@H]12[C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)C=C3)C)CC[C@@]1([C@@](CC2)(CCC(=O)[O-])O)C.[K+]
• Canonical SMILES: [O-]C(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C.[K+]
• InChI: InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1
• InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl]propanoate
• IUPAC Traditional name: potassium canrenoate
• Synonyms: Canrenoic Acid Potassium Salt; Potassium Canrenoate

Database IDs

• CAS Number: 2181-04-6

CALCULATED PROPERTIES

• Acid pKa: 4.480851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8734317
• LogD (pH = 7.4): 0.106526814
• Log P: 2.9309275
• Molar Refractivity: 111.8121 cm^3
• Polarizability: 38.947617 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Canrenoate