7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid

• ChemBase ID: 105226
• Molecular Formular: C23H29F3O6
• Molecular Mass: 458.4679696
• Monoisotopic Mass: 458.19162331
• SMILES: OC(COc1cc(ccc1)C(F)(F)F)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: OC(=O)CCC/C=C/CC1C(O)CC(C1/C=C/C(COc1cccc(c1)C(F)(F)F)O)O
• InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
• InChIKey: WWSWYXNVCBLWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid
• IUPAC Traditional name: 7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid
• Synonyms: (±)16-(m-Trifluoromethylphenoxy)-tetranor-prostaglandin F₂α; FLUPROSTENOL

Database IDs

• CAS Number: 40666-16-8
• EC Number: 255-029-3
• PubChem SID: 162092334
• PubChem CID: 5353626

CALCULATED PROPERTIES

• Acid pKa: 4.3552938
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7469386
• LogD (pH = 7.4): -0.0021406882
• Log P: 2.9199162
• Molar Refractivity: 113.921 cm^3
• Polarizability: 42.78994 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159115

Purity: 98%
Ethanol solution