HIT ID: HIT212650206
Cas No: 345909-26-4
分子式: C26H46NNaO8S
分子量: 555.7
常用名: Taurocholic acid sodium salt hydrate
常用名: Taurocholic acid sodium salt hydrate
氢键受体数 (HBA): 7
氢键供体数 (HBD): 4
LogP: -0.24430671
IUPAC: sodium 2-(4-{4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)ethane-1-sulfonate hydrate
IUPAC: sodium 2-(4-{4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)ethane-1-sulfonate hydrate
SMILES: O.[Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
SMILES: O.[Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChI key: RDAJAQDLEFHVNR-UHFFFAOYSA-M
