Sodium hyodeoxycholate

Catalog	DGS10421495
CAS	10421-49-5
Structure
Synonyms	3α,6α-Dihydroxy-5β-cholan-24-oic Acid Sodium Salt
IUPAC Name	sodium;(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]pentanoate
Molecular Weight	414.56
Molecular Formula	C24H39NaO4
InChI	InChI=1S/C24H40O4.Na/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-;/m1./s1
InChI Key	DUYSCILLIVEITB-ADQIWYCWSA-M
Purity	96%
Appearance	Light yellow solid
Complexity	612
EC Number	688-024-3
Exact Mass	414.27460400
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isomeric SMILES	C[C@H](CCC(=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	MFCD00079342
Monoisotopic Mass	414.27460400
Rotatable Bond Count	4
Topological Polar Surface Area	80.6 Ų