Chenodeoxycholic Acid

Catalog Number	ACM474259
CAS	474-25-9
Structure
IUPAC Name	(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]pentanoic acid
Synonyms	Deoxychenocholic acid
Molecular Weight	392.57
Molecular Formula	C24H40O4
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/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)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChI Key	RUDATBOHQWOJDD-BSWAIDMHSA-N
Boiling Point	437.26 °C
Melting Point	165-167 °C(lit.)
Flash Point	9 °C
Purity	98%
Density	0.9985 g/cm³
Solubility	Practically insoluble in water
Appearance	White to off-white powder
Storage	Room temperature
Complexity	605
Covalently-Bonded Unit Count	1
EC Number	207-481-8
Exact Mass	392.29265975
Hazard Statements	Xn:Harmful
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	4
MDL Number	MFCD00064142
Monoisotopic Mass	392.29265975
Refractive Index	1.4460
Rotatable Bond Count	4
Topological Polar Surface Area	77.8 Å²
WGK Germany	2

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