14-(2-chloroacetyl)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one; propanoic acid

• ChemBase ID: 220443
• Molecular Formular: C25H34ClFO6
• Molecular Mass: 484.9852632
• Monoisotopic Mass: 484.20279471
• SMILES: C12(C(C3C(C4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC(C1(C(=O)CCl)O)C)C.C(=O)(O)CC
• Canonical SMILES: ClCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F.CCC(=O)O
• InChI: InChI=1S/C22H28ClFO4.C3H6O2/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23;1-2-3(4)5/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3;2H2,1H3,(H,4,5)
• InChIKey: FPXBMRAKWIBTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2-chloroacetyl)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one; propanoic acid
• IUPAC Traditional name: clobetasol; propanoic acid

Database IDs

• PubChem SID: 164276353
• PubChem CID: 52994258

CALCULATED PROPERTIES

• Acid pKa: 12.468411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0361614
• LogD (pH = 7.4): 3.0361578
• Log P: 3.0361614
• Molar Refractivity: 105.5439 cm^3
• Polarizability: 40.834015 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Propionate
• Classification: Derivatives & analogs of Natural Compounds