Sodium taurochenodeoxycholate

• CAS: 6009-98-9
• Catalog Number: ACM6009989
• Category: Other Products
• Molecular Weight: 521.7
• Molecular Formula: C26H44NNaO6S
• Synonyms: Taurochenodeoxycholic 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]ethanesulfonate
• Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
• InChI: InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
• InChI Key: IYPNVUSIMGAJFC-HLEJRKHJSA-M
• Melting Point: 165-175 °C
• Complexity: 864
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 10
• Exact Mass: 521.27870358
• Heavy Atom Count: 35
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 3
• Isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=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: 521.27870358
• Rotatable Bond Count: 7
• Topological Polar Surface Area: 135 Ų