Sodium taurohyodeoxycholate

Catalog	DGS38411857
CAS	38411-85-7
Synonyms	Taurohyodeoxycholic acid sodium salt
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]ethanesulfonate
Molecular Weight	521.69
Molecular Formula	C26H44NO6SNa
InChI	InChI=1S/C26H45NO6S.Na/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-;/m1./s1
InChI Key	VNQXUJQHLHHTRC-WMWRQJSFSA-M
Purity	≥98%
Solubility	Soluble in water (50 mg/mL)
Appearance	Powder
Complexity	864
Exact Mass	521.27870358
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
MDL Number	MFCD09263185
Monoisotopic Mass	521.27870358
Rotatable Bond Count	7
Storage Conditions	Room temperature
Topological Polar Surface Area	135 Ų