(5Z)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(E,3S)-3-Hydroxyoct-1-Enyl]-3-Oxo-1,3a,4,5,6,6a-Hexahydropentalen-2-Ylidene]Pentanoic Acid
[CAS# 111319-88-1]

Identification

• Name: (5Z)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(E,3S)-3-Hydroxyoct-1-Enyl]-3-Oxo-1,3a,4,5,6,6a-Hexahydropentalen-2-Ylidene]Pentanoic Acid
• Synonyms: (5Z)-5-[(3As,4R,5R,6As)-5-Hydroxy-4-[(E,3S)-3-Hydroxyoct-1-Enyl]-3-Keto-1,3A,4,5,6,6A-Hexahydropentalen-2-Ylidene]Valeric Acid; 7-Oxo-Cyclopentyl-Prostaglandin I2; 7-Oxocyclopentyl-Pgi2
• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.48
• CAS Registry Number: 111319-88-1
• SMILES: [C@@H]12[C@@H](C\C(C1=O)=C\CCCC(=O)O)C[C@@H](O)[C@@H]2\C=C\[C@@H](O)CCCCC
• InChI: 1S/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7-/t15-,16-,17-,18+,20-/m0/s1
• InChIKey: QHGZTURVOFUWQH-VVUGLOJASA-N

Properties

• Density: 1.239g/cm³ (Cal.)
• Boiling point: 557.711°C at 760 mmHg (Cal.)
• Flash point: 305.149°C (Cal.)