sodium 7-{2-[4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate

• ChemBase ID: 105212
• Molecular Formular: C22H28ClNaO6
• Molecular Mass: 446.89689
• Monoisotopic Mass: 446.14721058
• SMILES: [Na+].OC(COc1cccc(Cl)c1)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC/C=C/CC1C(O)CC(C1/C=C/C(COc1cccc(c1)Cl)O)O.[Na+]
• InChI: InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1
• InChIKey: IFEJLMHZNQJGQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-{2-[4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate
• IUPAC Traditional name: potassium 7-{2-[4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate
• Synonyms: 16-(m-chlorophenoxy)-tetranor-prostaglandin F₂α sodium salt; CLOPROSTENOL SODIUM SALT

Database IDs

• CAS Number: 55028-72-3
• EC Number: 259-439-3
• PubChem SID: 162092265
• PubChem CID: 23713139

CALCULATED PROPERTIES

• Acid pKa: 4.3552938
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4731349
• LogD (pH = 7.4): -0.2759445
• Log P: 2.6461124
• Molar Refractivity: 123.5892 cm^3
• Polarizability: 43.43382 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159084

Sodium Salt Purity: 98% More potent than fluprostenol.

REFERENCES

• Dukes, M., et al., Nature, 250 : 330 (1974).