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

• ChemBase ID: 104061
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: CCCCCC(O)/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O
• Canonical SMILES: CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
• InChIKey: XEYBRNLFEZDVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
• IUPAC Traditional name: (-)-prostaglandin E2
• Synonyms: (5Z,8-iso,11α,13E,15(S))-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid; 8-iso PROSTAGLANDIN E2; [5Z,11α,13E,15S]-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid; PROSTAGLANDIN E2 γ-IRRADIATED; PROSTAGLANDIN E2; 5Z,11α,13E,15S]-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid; PROSTAGLANDIN E₂

Database IDs

• CAS Number: 363-24-6
• EC Number: 206-656-6
• PubChem SID: 162092424
• PubChem CID: 5353587

CALCULATED PROPERTIES

• Acid pKa: 4.3033595
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0038702
• LogD (pH = 7.4): 0.2647247
• Log P: 3.22527
• Molar Refractivity: 99.4351 cm^3
• Polarizability: 38.188305 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66°C

Safety Information

• Storage Condition: -20°C; -20°C, Desiccate
• RTECS: UK8000000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02195461

Synthetic
White to light yellow needles
Purity: 99%

MP Biomedicals - 02194576

Cell Culture Reagent γ-Irradiated Synthetic White to light yellow needles Purity: 99%

MP Biomedicals - 02194577

Cell Culture Reagent Synthetic White to light yellow needles Purity: 99%

MP Biomedicals - 02154324

((5Z,8-iso,11α,13E,15(S))-11,15- dihydroxy-9-oxoprosta-5,13-dien-1-oic acid) Purity: 99% White crystalline powder