Cholic Acid

Catalog	DGS81254
CAS	81-25-4
Structure
Synonyms	3,7,12-Trihydroxy-cholan-24-oic acid
IUPAC Name	(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]pentanoic acid
Molecular Weight	408.58
Molecular Formula	C24H40O5
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI	InChI=1S/C24H40O5/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)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key	BHQCQFFYRZLCQQ-OELDTZBJSA-N
Boiling Point	449.08 °C
Melting Point	200-201 °C(lit.)
Flash Point	9 °C
Purity	98%
Density	1.0310 g/cm³
Solubility	Soluble in glacial acetic acid, practically insoluble in benzene
Appearance	Solid
Storage	2-8 °C
Complexity	637
EC Number	201-337-8
Exact Mass	408.28757437
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
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
MDL Number	MFCD00003672
Monoisotopic Mass	408.28757437
pKa	4.98(at 20 °C)
Rotatable Bond Count	4
Topological Polar Surface Area	98 Ų
XLogP3-AA	3.6