4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid
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![4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/1272ea3303454748a0174e7713c1cb1f.png "4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid")
4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid
structure -
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CAS No:
74522-81-9
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Formula:
C31H53NO3S
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Chemical Name:
4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid
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Synonyms:
74522-81-9;Butanoic acid, 4-(((3alpha,5alpha)-cholestan-3-yl)amino)mercapto-4-oxo-;DTXSID30996043;4-{[(Cholestan-3-yl)amino]sulfanyl}-4-oxobutanoic acid
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CAS No:
4-[[(3R,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]sulfanyl-4-oxobutanoic acid Basic Attributes
519.8 g/mol
519.37461573 g/mol
Computed Properties
Molecular Weight:519.8
XLogP3:7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:11
Exact Mass:519.37461573
Monoisotopic Mass:519.37461573
Topological Polar Surface Area:91.7
Heavy Atom Count:36
Complexity:786
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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