Hyodeoxycholic acid sodium salt

• CAS: 10421-49-5
• Catalog Number: ACM10421495
• Category: Other Products
• Molecular Weight: 414.6
• Molecular Formula: C24H39NaO4
• Synonyms: Sodium 3α,6α-dihydroxy-5β-cholan-24-oate
• IUPAC Name: Sodium;(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoate
• Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-;/m1./s1
• InChI Key: DUYSCILLIVEITB-ADQIWYCWSA-M
• Complexity: 612
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 10
• Exact Mass: 414.274604
• Heavy Atom Count: 29
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
• Monoisotopic Mass: 414.274604
• Physical State: Powder
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 80.6 Ų