Ursodeoxycholic Acid N-Acetylglucosaminide
[CAS# 122908-04-7]

Identification

• Name: Ursodeoxycholic Acid N-Acetylglucosaminide
• Synonyms: (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-7-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-7-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-7-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid
• Molecular Formula: C₃₂H₅₃NO₉
• Molecular Weight: 595.77
• CAS Registry Number: 122908-04-7
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)CC[C@H]34)O)C)O[C@H]5[C@@H]([C@@H](O)[C@H](O)[C@H](O5)CO)NC(=O)C
• InChI: 1S/C32H53NO9/c1-16(5-8-25(37)38)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(13-18(31)14-23(26)36)41-30-27(33-17(2)35)29(40)28(39)24(15-34)42-30/h16,18-24,26-30,34,36,39-40H,5-15H2,1-4H3,(H,33,35)(H,37,38)/t16-,18+,19-,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/m1/s1
• InChIKey: JKXNUFCMIRPBML-ISPNGHFPSA-N

Properties

• Density: 1.28g/cm³ (Cal.)
• Boiling point: 805.574°C at 760 mmHg (Cal.)
• Flash point: 440.995°C (Cal.)