3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

Synonym(s):5β-cholanoic acid-3α-ol-7-one

CAS NO.：4651-67-6
Empirical Formula: C24H38O4
Molecular Weight: 390.56
MDL number: MFCD00271393
EINECS: 225-083-2
SAFETY DATA SHEET (SDS)
Update Date: 2024-11-09 19:38:33

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Structural

What is 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid?

The Uses of 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

Nutriacholic Acid (Ursodeoxycholic Acid EP Impurity F) is derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.

The Uses of 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid is an intermediate in organic synthesis and pharmaceutical research and development. It can be used to synthesize the choleretic drug Obeticholic acid. Obeticholic acid can inhibit cholic acid synthesis. It is commonly used to treat primary biliary cirrhosis and nonalcoholic fatty liver disease.

What are the applications of Application

3alpha-Hydroxy-7-oxo-5beta-cholanic Acid is a derivative of Lithocholic Acid

Definition

ChEBI: 7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It is functionally related to a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.

Flammability and Explosibility

Non flammable

Properties of 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

Melting point:	205°C
Boiling point:	545.9±25.0 °C(Predicted)
Density	1.124±0.06 g/cm3(Predicted)
storage temp.	Sealed in dry,Room Temperature
solubility	Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly)
form	Solid
pka	4.76±0.10(Predicted)
color	White to Off-White
Water Solubility	2.062mg/L at 25℃

Safety information for 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

Computed Descriptors for 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid

InChIKey	DXOCDBGWDZAYRQ-QHVQYUNXNA-N
SMILES	C(O)(=O)CC[C@H]([C@@H]1[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]2([H])CC1)C \|&1:5,6,7,11,13,17,20,25,27,r\|