4-{[(3alpha,5beta,7beta,8xi,9xi,14xi,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]Amino}Benzoic Acid
[CAS# 105877-77-8]

Identification

• Name: 4-{[(3alpha,5beta,7beta,8xi,9xi,14xi,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]Amino}Benzoic Acid
• Synonyms: Benzoic acid, 4-(((3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-; Paba-udca; Paba-ursodeoxycholic acid
• Molecular Formula: C₃₁H₄₅NO₅
• Molecular Weight: 511.69
• CAS Registry Number: 105877-77-8
• SMILES: O=C(O)c1ccc(cc1)NC(=O)CC[C@H]([C@@H]2CCC3[C@]2(C)CCC5C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]45C)C
• InChI: 1S/C31H45NO5/c1-18(4-11-27(35)32-21-7-5-19(6-8-21)29(36)37)23-9-10-24-28-25(13-15-31(23,24)3)30(2)14-12-22(33)16-20(30)17-26(28)34/h5-8,18,20,22-26,28,33-34H,4,9-17H2,1-3H3,(H,32,35)(H,36,37)/t18-,20+,22-,23+,24?,25?,26+,28?,30+,31-/m1/s1
• InChIKey: XTAJJBNJCJLSMK-LMEOBYDVSA-N

Properties

• Density: 1.199g/cm³ (Cal.)
• Boiling point: 707.319°C at 760 mmHg (Cal.)
• Flash point: 381.573°C (Cal.)
• Refractive index: 1.591 (Cal.)