Deoxycholyltyrosine
[CAS# 103528-66-1]

Identification

• Name: Deoxycholyltyrosine
• Synonyms: (2S)-2-[[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]-3-(4-Hydroxyphenyl)Propanoic Acid; (2S)-2-[[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]-3-(4-Hydroxyphenyl)Propionic Acid; Deoxycholyltyrosine
• Molecular Formula: C₃₃H₄₉NO₆
• Molecular Weight: 555.75
• CAS Registry Number: 103528-66-1
• SMILES: [C@H](C(=O)O)(NC(CC[C@H]([C@H]3CCC4C2CC[C@@H]1C[C@@H](CC[C@@]1(C2C[C@@H]([C@]34C)O)C)O)C)=O)CC5=CC=C(O)C=C5
• InChI: 1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19-,21-,23-,24?,25-,26?,27?,28+,29+,32+,33-/m1/s1
• InChIKey: NABZNAJLBCRTJM-LGNREMODSA-N

Properties

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