N-(2-Sulfoethyl)-3α,7β-dihydroxy-5β-cholan-24-amide

CAS	14605-22-2
Structure
Synonyms	Tauroursodeoxycholic acid
IUPAC Name	2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]ethanesulfonic acid
Molecular Weight	499.7
Molecular Formula	C26H45NO6S
Canonical SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChI Key	BHTRKEVKTKCXOH-LBSADWJPSA-N
Boiling Point	1.216±0.06
Melting Point	173-175 °C
Purity	98%
Refractive Index	46 ° (C=1, EtOH)
pKa	1.42±0.50
Appearance	Powder