Sodium cholate hydrate

Catalog	DGS206986870
CAS	206986-87-0
Structure
Synonyms	3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid sodium salt
IUPAC Name	sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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	430.55 (anhydrous basis)
Molecular Formula	C24H39NaO5·xH₂O
Canonical SMILES	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
InChI	InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
InChI Key	NRHMKIHPTBHXPF-TUJRSCDTSA-M
Purity	99%
Solubility	Soluble in water
Appearance	White crystal or colorless powder
Complexity	643
EC Number	206-643-5
Exact Mass	430.26951862
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
MDL Number	MFCD00150749
Monoisotopic Mass	430.26951862
Rotatable Bond Count	4
Topological Polar Surface Area	101 Ų