Sodium glycochenodeoxycholate

• CAS: 16564-43-5
• Catalog Number: ACM16564435
• Category: Main Products
• Molecular Weight: 471.6
• Molecular Formula: C26H42NNaO5
• Synonyms: Glycochenodeoxycholic acid sodium salt
• IUPAC Name: Sodium;2-[[(4R)-4-[(3R,5S,7R,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]acetate
• Canonical SMILES: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
• InChI: InChI=1S/C26H43NO5.Na/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);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
• InChI Key: AAYACJGHNRIFCT-YRJJIGPTSA-M
• Melting Point: 160-170 °C
• Complexity: 734
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 10
• Exact Mass: 471.29606772
• Heavy Atom Count: 33
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 3
• 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.[Na+]
• Monoisotopic Mass: 471.29606772
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 110 Ų