7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]heptanoic acid

• ChemBase ID: 103495
• Molecular Formular: C20H36O5
• Molecular Mass: 356.49684
• Monoisotopic Mass: 356.25627425
• SMILES: CCCCCC(O)/C=C/C1C(O)CC(O)C1CCCCCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C(O)CC(C1CCCCCCC(=O)O)O)O
• InChI: InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)
• InChIKey: DZUXGQBLFALXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]heptanoic acid
• IUPAC Traditional name: 7-[3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]heptanoic acid
• Synonyms: [9α,11α,13E,15S]-9,11,15-trihydroxy-prost-13-en-1-oic acid; PROSTAGLANDIN F_1α

Database IDs

• CAS Number: 745-62-0
• PubChem SID: 162103299
• PubChem CID: 5353905

CALCULATED PROPERTIES

• Acid pKa: 4.405127
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8461213
• LogD (pH = 7.4): 0.08893106
• Log P: 2.972976
• Molar Refractivity: 99.354095 cm^3
• Polarizability: 38.976833 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Grade: NF

DETAILS

MP Biomedicals - 02151963

Synthetic
White, crystalline solid
Purity: 99%