CAS 41945-48-6

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Chemistry

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Also known as: Bile salt, Chebi:22868, C01558

Molecular Formula

C₂₄H₄₀O₅

Molecular Weight

408.6 g/mol

InChI Key

BHQCQFFYRZLCQQ-UMZBRFQRSA-N

Steroid acids and salts. The primary bile acids are derived from cholesterol in the liver and usually conjugated with glycine or taurine. The secondary bile acids are further modified by bacteria in the intestine. They play an important role in the digestion and absorption of fat. They have also been used pharmacologically, especially in the treatment of gallstones.

1 2D Structure

CAS 41945-48-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3R,5S,7R,12S)-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

2.1.2 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?/m0/s1

2.1.3 InChI Key

BHQCQFFYRZLCQQ-UMZBRFQRSA-N

2.1.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

2.1.5 Isomeric SMILES

CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Acid, Bile

2. Acids, Bile

3. Bile Acids

4. Bile Acids And Salts

5. Bile Salt

6. Bile Salts

7. Salt, Bile

8. Salts, Bile

2.2.2 Depositor-Supplied Synonyms

1. Bile Salt

2. Chebi:22868

3. C01558

2.2.3 Other Synonyms

1. 41945-48-6

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₀O₅
Molecular Weight	408.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98
Heavy Atom Count	29
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Gastrointestinal Agents

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)

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