Glycoursodeoxycholic acid

• Catalog Number: ACM64480666
• Product Name: Glycoursodeoxycholic acid
• CAS: 64480-66-6
• Category: Heterocyclic Organic Compound
• Synonyms: GUDCA; N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine
• IUPAC Name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]acetic acid
• Molecular Weight: 449.62
• Molecular Formula: C26H43NO5
• InChI: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
• InChI Key: GHCZAUBVMUEKKP-XROMFQGDSA-N
• Melting Point: 232-235 °C
• Appearance: Off-white solid
• Complexity: 727
• Exact Mass: 449.31412347
• Formal Charge: 0
• Heavy Atom Count: 32
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 4
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• MDL Number: MFCD00137427
• Monoisotopic Mass: 449.31412347
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 107 Ų
• XLogP3-AA: 4.3