3,3',3'',3'''-[3,8,12,17-Tetrakis(Carboxymethyl)-2,7,13,18-Porphyrintetrayl]Tetrapropanoic Acid
[CAS# 613-02-5]

Identification

• Name: 3,3',3'',3'''-[3,8,12,17-Tetrakis(Carboxymethyl)-2,7,13,18-Porphyrintetrayl]Tetrapropanoic Acid
• Synonyms: Tauroursodeoxycholic acid
• Molecular Formula: C₄₀H₃₈N₄O₁₆
• Molecular Weight: 830.75
• CAS Registry Number: 613-02-5
• SMILES: OC(=O)CC\C2=C(/CC(O)=O)c1cc5nc(cc4nc(cc3nc(cc2n1)c(CC(O)=O)c3CCC(O)=O)C(\CCC(O)=O)=C4\CC(O)=O)c(CCC(O)=O)c5CC(O)=O
• InChI: 1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)23(11-39(57)58)31(43-27)16-32-24(12-40(59)60)20(4-8-36(51)52)28(44-32)15-30-22(10-38(55)56)18(2-6-34(47)48)26(42-30)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: AJLMJIKELQBUTG-UJJXFSCMSA-N

Properties

• Density: 1.58g/cm³ (Cal.)
• Boiling point: 1535.787°C at 760 mmHg (Cal.)
• Flash point: 882.612°C (Cal.)