Glycodeoxycholic acid monohydrate

Catalog	DGS360656
CAS	360-65-6
Structure
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
Molecular Weight	449.63
Molecular Formula	C26H43NO5
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
Purity	97%
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