Dehydrocholic acid

Catalog	DGS81232
CAS	81-23-2
Structure
Synonyms	5β-Cholanic acid-3,5,12-trione
IUPAC Name	(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Weight	402.52
Molecular Formula	C24H34O5
InChI	InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChI Key	OHXPGWPVLFPUSM-KLRNGDHRSA-N
Melting Point	238-240 °C
Purity	≥99%
Solubility	Soluble in hot ethanol (10 mg/mL), clear
Appearance	Powder
Complexity	756
EC Number	201-335-7
Exact Mass	402.24062418
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isomeric SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
MDL Number	MFCD00066410
Monoisotopic Mass	402.24062418
Rotatable Bond Count	4
Topological Polar Surface Area	88.5 Ų
XLogP3-AA	2.6