(5Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid

• ChemBase ID: 132069
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
• Canonical SMILES: CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1
• InChIKey: FMKLAIBZMCURLI-BFVRRIQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid
• IUPAC Traditional name: 13,14-dihydro-15-keto-PGA2
• Synonyms: 13,14-Dihydro-15-ketoprostaglandin A2

Database IDs

• CAS Number: 74872-89-2
• PubChem SID: 162226346
• PubChem CID: 5283042

CALCULATED PROPERTIES

• Acid pKa: 4.3525596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.613948
• LogD (pH = 7.4): 1.865354
• Log P: 4.789466
• Molar Refractivity: 97.0992 cm^3
• Polarizability: 37.009964 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C