Aramchol

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Also known as: 246529-22-6, C20-fabac, Arachidyl amido cholanoic acid, Qe1q24m65y, (4r)-4-[(3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-(icosanoylamino)-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, R20-fbac

Molecular Formula

C₄₄H₇₉NO₅

Molecular Weight

702.1 g/mol

InChI Key

SHKXZIQNFMOPBS-OOMQYRRCSA-N

FDA UNII

QE1Q24M65Y

Aramchol has been used in trials studying the treatment of HIV, Gallstones, Fatty Liver, Metabolic Syndrome, and Nonalcoholic Steatohepatitis, among others.

1 2D Structure

Aramchol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-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/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1

2.1.3 InChI Key

SHKXZIQNFMOPBS-OOMQYRRCSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C

2.2 Other Identifiers

2.2.1 UNII

QE1Q24M65Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic Acid

2. Arachidyl Amido Cholanoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 246529-22-6

2. C20-fabac

3. Arachidyl Amido Cholanoic Acid

4. Qe1q24m65y

5. (4r)-4-[(3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-(icosanoylamino)-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

6. R20-fbac

7. (r)-4-((3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-icosanamido-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

8. Arachidyl

9. Unii-qe1q24m65y

10. Amido Cholanoic Acid,

11. Icomidocholic Acid

12. Schembl548961

13. Chembl4297262

14. Icomidocholic Acid [inn]

15. Dtxsid90179395

16. Ex-a4308

17. Wja52922

18. Db11860

19. Ac-30875

20. Hy-19796

21. Cs-0016645

22. Arachidyl Amido Cholanoic Acid [who-dd]

23. A903776

24. Q27287206

25. 3beta-arachidylamido-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic Acid

26. (3.beta.)-arachidylamido-7.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oic Acid

27. (3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic Acid

28. Cholan-24-oic Acid, 7,12-dihydroxy-3-((1-oxoeicosyl)amino)-, (3.beta.,5.beta.,7.alpha.,12.alpha.)-

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₇₉NO₅
Molecular Weight	702.1 g/mol
XLogP3	13.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	23
Exact Mass	701.59582462 g/mol
Monoisotopic Mass	701.59582462 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1