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Also known as: 5y5ypn6gae, 1791420-64-8, Cholan-24-oic acid, 7,12-dihydroxy-3-[(1-oxoeicosyl)amino]-, (3beta,5beta,7alpha,12alpha)-, compd. with 1-deoxy-1-(methylamino)-d-glucitol

Molecular Formula

C₅₁H₉₆N₂O₁₀

Molecular Weight

897.3 g/mol

InChI Key

YKNRDCSWRDDLSH-QLAYBJCISA-N

FDA UNII

5Y5YPN6GAE

1 2D Structure

Aramchol meglumine

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;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2.1.2 InChI

InChI=1S/C44H79NO5.C7H17NO5/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;1-8-2-4(10)6(12)7(13)5(11)3-9/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50);4-13H,2-3H2,1H3/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-;4-,5+,6+,7+/m10/s1

2.1.3 InChI Key

YKNRDCSWRDDLSH-QLAYBJCISA-N

2.2 Other Identifiers

2.2.1 UNII

5Y5YPN6GAE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5y5ypn6gae

2. 1791420-64-8

3. Cholan-24-oic Acid, 7,12-dihydroxy-3-[(1-oxoeicosyl)amino]-, (3beta,5beta,7alpha,12alpha)-, Compd. With 1-deoxy-1-(methylamino)-d-glucitol

2.3.2 Other Synonyms

1. Aramchol

2.4 Create Date

2015-06-22

3 Chemical and Physical Properties

Molecular Formula	C₅₁H₉₆N₂O₁₀
Molecular Weight	897.3 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	29
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	220
Heavy Atom Count	63
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2