Sodium glycocholate hydrate

• CAS: 338950-81-5
• Catalog Number: ACM338950815
• Category: Main Products
• Molecular Weight: 487.60 (anhydrous basis)
• Molecular Formula: C26H42NO6Na·xH₂O
• Synonyms: 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt
• IUPAC Name: sodium;2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate;hydrate
• Canonical SMILES: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
• InChI: InChI=1S/C26H43NO6.Na.H₂O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1
• InChI Key: YWROUPFMHKARON-UHFFFAOYSA-M
• Melting Point: 210-215 °C (subl.) (lit.)
• Complexity: 766
• Covalently-Bonded Unit Count: 3
• Defined Atom Stereocenter Count: 0
• EC Number: 212-730-9
• Exact Mass: 505.30154702
• Formal Charge: 0
• Heavy Atom Count: 35
• Hydrogen Bond Acceptor Count: 7
• Hydrogen Bond Donor Count: 5
• Isomeric SMILES: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
• MDL Number: MFCD09037360
• Monoisotopic Mass: 505.30154702
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 131 Ų