Glycodeoxycholic acid monohydrate

• CAS: 360-65-6
• Catalog Number: ACM360656
• Category: Other Products
• Molecular Weight: 449.63
• Molecular Formula: C26H43NO5
• Synonyms: N-(3α,12α-Dihydroxy-24-oxocholan-24-yl)glycine; GDCA
• IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]acetic acid
• InChI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
• InChI Key: WVULKSPCQVQLCU-BUXLTGKBSA-N
• Boiling Point: 655.6±50.0 °C (Predicted)
• Melting Point: 184 °C
• Density: 1.162±0.06 g/cm³ (Predicted)
• Solubility: Acetonitrile: slightly soluble; Ethanol: slightly soluble; Methanol: slightly soluble
• Appearance: White to off-white solid
• Complexity: 727
• EC Number: 623-793-0
• Exact Mass: 449.31412347
• Formal Charge: 0
• Heavy Atom Count: 32
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 4
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• MDL Number: MFCD00150922
• Monoisotopic Mass: 449.31412347
• Rotatable Bond Count: 6
• Storage Conditions: 2-8 °C
• Topological Polar Surface Area: 107 Ų
• XLogP3-AA: 4.3