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Isoursodeoxycholic acid

pharmaceutical raw materials
Isoursodeoxycholic acid structure

Isoursodeoxycholic acid 

structure
  • CAS No:

    78919-26-3

  • Formula:

    C24H40O4

  • Chemical Name:

    Isoursodeoxycholic acid

  • Synonyms:

    Cholan-24-oic acid,3,7-dihydroxy-,(3β,5β,7β)-;(3β,5β,7β)-3,7-Dihydroxycholan-24-oic acid;3β,7β-Dihydroxy-5β-cholanoic acid;3β-Ursodeoxycholic acid;Isoursodeoxycholic acid;3β,7β-Dihydroxy-5β-cholan-24-oic acid;3β,7β-Dihydroxy-5β-cholanic acid;121571-05-9

Description

Solid


Isoursodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.

Isoursodeoxycholic acid Basic Attributes

392.57

392.57

2R6LC4J3N9

Characteristics

77.76000

4.47790

1.128±0.06 g/cm3

547.1±25.0 °C(Predicted)

298.8ºC

1.543

4.76±0.10

Drug Information

Isoursodeoxycholic acid has known human metabolites that include 3,6,7-Trihydroxycholan-24-oic acid and 4-(7-Hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

3,7-dihydroxycholan-24-oic acid

Isoursodeoxycholic acid Use and Manufacturing

Uses

Isoursodeoxycholic acid is used as an anticholelithogenic.  

Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]

Computed Properties

Molecular Weight:392.6
XLogP3:4.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:392.29265975
Monoisotopic Mass:392.29265975
Topological Polar Surface Area:77.8
Heavy Atom Count:28
Complexity:605
Defined Atom Stereocenter Count:10
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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