5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid

• ChemBase ID: 103499
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: CCCCCC(O)/C=C/C1C(O)CC2O/C(=C\CCCC(=O)O)/CC12
• Canonical SMILES: CCCCCC(/C=C/C1C(O)CC2C1C/C(=C/CCCC(=O)O)/O2)O
• InChI: InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
• InChIKey: KAQKFAOMNZTLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid
• IUPAC Traditional name: 5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
• Synonyms: PG-I₂; Prostacycline; PROSTAGLANDIN I₂

Database IDs

• CAS Number: 61849-14-7
• EC Number: 263-273-7
• PubChem SID: 162090980
• PubChem CID: 5462154

CALCULATED PROPERTIES

• Acid pKa: 4.4292903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3110825
• LogD (pH = 7.4): -0.44954696
• Log P: 2.4157045
• Molar Refractivity: 99.0069 cm^3
• Polarizability: 38.081345 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

DETAILS

MP Biomedicals - 02151969

Sodium Salt
White, crystalline powder