Sodium chenodeoxycholate

Catalog	DGS2646380
CAS	2646-38-0
Structure
Synonyms	Chenodesoxycholic acid; 5β-Cholanic acid-3α,7α-diol
IUPAC Name	sodium;(4R)-4-[(3R,5S,7R,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]pentanoate
Molecular Weight	414.55
Molecular Formula	C24H39NaO4
Canonical SMILES	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
InChI Key	WDFRNBJHDMUMBL-OICFXQLMSA-M
Melting Point	298 °C (dec.)
Purity	97%
Complexity	612
EC Number	627-685-4
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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
MDL Number	MFCD00065452
Monoisotopic Mass	414.27460400
Rotatable Bond Count	4
Topological Polar Surface Area	80.6 Ų