2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid
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![2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/1737817f91a043929c0c5be7f9a8190e.png "2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid")
2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid
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CAS No:
110501-27-4
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Formula:
C27H44FNO6
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Chemical Name:
2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid
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Synonyms:
cholyl-FBAL;FBAL cholate;N-cholyl-2-fluoro-beta-alanine;110501-27-4;Cholyl-fbal;Fbal cholate;N-Cholyl-2-fluoro-beta-alanine;DTXSID30911711;2-Fluoro-3-[(3,7,12,24-tetrahydroxycholan-24-ylidene)amino]propanoic acid;2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid;Propanoic acid, 2-fluoro-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
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CAS No:
2-fluoro-3-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-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]pentanoyl]amino]propanoic acid Basic Attributes
497.6 g/mol
497.31526629 g/mol
Computed Properties
Molecular Weight:497.6
XLogP3:3.3
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:7
Exact Mass:497.31526629
Monoisotopic Mass:497.31526629
Topological Polar Surface Area:127
Heavy Atom Count:35
Complexity:811
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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