S-(Carboxymethyl)-N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]-L-Cysteine
[CAS# 119059-81-3]

Identification

• Name: S-(Carboxymethyl)-N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]-L-Cysteine
• Synonyms: Udc-cysa; Ursodeoxycholylcysteic acid
• Molecular Formula: C₂₉H₄₇NO₇S
• Molecular Weight: 553.75
• CAS Registry Number: 119059-81-3
• SMILES: O=C(O)[C@@H](NC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)CCC4C2[C@@H](O)C[C@@H]3C[C@H](O)CC[C@@]34C)C)CSCC(=O)O
• InChI: 1S/C29H47NO7S/c1-16(4-7-24(33)30-22(27(36)37)14-38-15-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(31)12-17(28)13-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20?,21?,22+,23+,26?,28+,29-/m1/s1
• InChIKey: ZWSORXOIMLQGIS-JSFYCSFPSA-N

Properties

• Density: 1.244g/cm³ (Cal.)
• Boiling point: 771.894°C at 760 mmHg (Cal.)
• Flash point: 420.626°C (Cal.)
• Refractive index: 1.569 (Cal.)