potassium 3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoate

• ChemBase ID: 104159
• Molecular Formular: C22H29KO4
• Molecular Mass: 396.56156
• Monoisotopic Mass: 396.17029109
• SMILES: [K+].CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC1(O)CCC2C1(C)CCC1C2C=CC2=CC(=O)CCC12C.[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
• InChIKey: JTZQCHFUGHIPDF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoate
• IUPAC Traditional name: potassium ion 3-{14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}propanoate
• Synonyms: 17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid; CANRENOIC ACID

Database IDs

• CAS Number: 2181-04-6
• EC Number: 218-554-9
• PubChem SID: 162091015
• PubChem CID: 23671690

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: 111.812096 cm^3
• Polarizability: 38.947617 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TU3500000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02154923

(17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid) Potassium Salt Light yellow to tan powder.