Deoxycholic Acid

Catalog	DGS83443
CAS	83-44-3
Structure
Synonyms	Choleic acid
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
Molecular Weight	392.58
Molecular Formula	C24H40O4
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI Key	KXGVEGMKQFWNSR-LLQZFEROSA-N
Boiling Point	437.26 °C
Melting Point	171-174 °C(lit.)
Flash Point	9 °C
Purity	98%
Density	0.9985 g/cm³
Solubility	Soluble in water
Appearance	White to off-white solid
Storage	Room temperature
Complexity	605
EC Number	201-478-5
Exact Mass	392.29265975
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	4
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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
MDL Number	MFCD00003673
Monoisotopic Mass	392.29265975
pKa	5.15(at 20 °C)
Rotatable Bond Count	4
Shipping	Ambient temperature
Storage Conditions	Room temperature
Topological Polar Surface Area	77.8 Ų
XLogP3-AA	4.9