6a-Carbaprostaglandin I3
[CAS# 96244-85-8]

Identification

• Name: 6a-Carbaprostaglandin I3
• Synonyms: (5Z)-5-[(3As,4R,5R,6As)-5-Hydroxy-4-[(1E,3S,5E)-3-Hydroxyocta-1,5-Dienyl]-3,3A,4,5,6,6A-Hexahydro-1H-Pentalen-2-Ylidene]Valeric Acid; 6A-Carbaprostaglandin I3; Carba-Pgi3
• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.48
• CAS Registry Number: 96244-85-8
• SMILES: [C@H]12[C@H](C[C@@H](O)[C@@H]1\C=C\[C@@H](O)C\C=C\CC)CC(/C2)=C/CCCC(=O)O
• InChI: 1S/C21H32O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h3-4,7,10-11,16-20,22-23H,2,5-6,8-9,12-14H2,1H3,(H,24,25)/b4-3+,11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1
• InChIKey: WSHZNOUUYXMRBG-UKWYSWDKSA-N

Properties

• Density: 1.197g/cm³ (Cal.)
• Boiling point: 525.066°C at 760 mmHg (Cal.)
• Flash point: 285.428°C (Cal.)