Ursodeoxycholate-3-sulfate
trisodium;(4R)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: Acido ursulcolico|UDC-3-sulfate|Ursodeoxycholate-3-sulfate|3-sul-UDC|Acido ursulcolico [Italian]|Ursulcholic acid trisodium salt|Trisodium (3-alpha,5-beta,7-beta)-3,7-bis(sulfooxy)cholan-24-oate|Cholan-24-oic acid, 3,7-bis(sulfooxy)-, trisodium salt, (3-alpha,5-beta,7-beta)-|trisodium (4R)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
| Molecular Formula | C24H37Na3O10S2 |
|---|---|
| Molecular Weight | 618.1521 g/mol |
| LogP | -6.8758 |
| Topological Polar Surface Area | 190.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 618.1521 |
| Monoisotopic Mass | 618.1521 |
| Heavy Atoms | 39 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 89232-83-7 |
|---|---|
| SMILES | C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] |
| InChIKey | GRNVFQGDTHVNHO-DBQNOVHGSA-K |
Product Overview
Ursodeoxycholate-3-sulfate (CAS 89232-83-7), with molecular formula C24H37Na3O10S2 and molecular weight 618.1521 g/mol. IUPAC: trisodium;(4R)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.