N-[(3alpha,5beta,7alpha,8xi,9xi,14xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]-L-Tyrosine
[CAS# 103528-65-0]

Identification

• Name: N-[(3alpha,5beta,7alpha,8xi,9xi,14xi)-3,7-Dihydroxy-24-Oxocholan-24-Yl]-L-Tyrosine
• Synonyms: Chenodeoxycholyltyrosine
• Molecular Formula: C₃₃H₄₉NO₆
• Molecular Weight: 555.75
• CAS Registry Number: 103528-65-0
• 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)Cc5ccc(O)cc5
• InChI: 1S/C33H49NO6/c1-19(4-11-29(38)34-27(31(39)40)16-20-5-7-22(35)8-6-20)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(36)17-21(32)18-28(30)37/h5-8,19,21,23-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21+,23-,24-,25?,26?,27+,28-,30?,32+,33-/m1/s1
• InChIKey: GADRVMPNTDRMDU-PFBPSXOCSA-N

Properties

• Density: 1.201g/cm³ (Cal.)
• Boiling point: 766.687°C at 760 mmHg (Cal.)
• Flash point: 417.477°C (Cal.)
• Refractive index: 1.578 (Cal.)