7-[3-hydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid

• ChemBase ID: 104062
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: OC(CCc1ccccc1)/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(CCc1ccccc1)O)O
• InChI: InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)
• InChIKey: FOBVMYJQWZOGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-hydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• IUPAC Traditional name: 7-[3-hydroxy-2-(3-hydroxy-5-phenylpent-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• Synonyms: 17-PHENYL-TRINOR-PROSTAGLANDIN E2; (5Z,11α,13E,15(S))-11,15-dihydroxy-17-phenyl-20,19,18-trinor-9-oxoprosta-5,13-dien-1-oic acid; 17-PHENYL TRINOR PROSTAGLANDIN E2

Database IDs

• CAS Number: 38315-43-4
• PubChem SID: 162090921
• PubChem CID: 5353296

CALCULATED PROPERTIES

• Acid pKa: 4.303359
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2485368
• LogD (pH = 7.4): 0.5093913
• Log P: 3.4699368
• Molar Refractivity: 110.3281 cm^3
• Polarizability: 42.1718 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >99%; 98%

DETAILS

MP Biomedicals - 02159194

Purity: 98%
Specific agonist for EP₁ .

MP Biomedicals - 02154352

((5Z,11α,13E,15(S))-11,15-dihydroxy-17-phenyl-20,19,18-trinor-9-oxoprosta-5,13-dien-1-oic acid) Purity: >99% White crystalline powder

REFERENCES

• Watson, S. and Abbott, A., Trends Pharmacol. Sci. , 12 : suppl. 24 (1991).