Sodium glycodeoxycholate

Catalog	DGS16409340
CAS	16409-34-0
Structure
Synonyms	Glycodeoxycholic acid sodium salt; N-(3α,12α-Dihydroxy-24-oxocholan-24-yl)glycine
IUPAC Name	Sodium;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]acetate
Molecular Weight	471.61
Molecular Formula	C26H42NNaO5
Canonical SMILES	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C26H43NO5.Na/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	IIYSTUUVIASHBG-YEUHZSMFSA-N
Melting Point	245-250 °C
Purity	97%
Solubility	0.1 M (in water at 20 °C), clear, colorless
Appearance	White solid
Storage	Solid
Complexity	727
EC Number	240-455-4
Exact Mass	472.30389275
Formal Charge	0
Heavy Atom Count	33
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.[Na]
MDL Number	MFCD00036742
Monoisotopic Mass	472.30389275
Rotatable Bond Count	6
Topological Polar Surface Area	107 Ų