4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid
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![4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/720bbd9509dc47a3972ccb6f525007f2.png "4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid")
4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid
structure -
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CAS No:
105877-77-8
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Formula:
C31H45NO5
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Chemical Name:
4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid
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Synonyms:
PABA-UDCA;PABA-ursodeoxycholic acid;DTXSID90909775;105877-77-8;4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid
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CAS No:
4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-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]benzoic acid Basic Attributes
511.7 g/mol
511.32977354 g/mol
Computed Properties
Molecular Weight:511.7
XLogP3:5.8
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:511.32977354
Monoisotopic Mass:511.32977354
Topological Polar Surface Area:107
Heavy Atom Count:37
Complexity:855
Defined Atom Stereocenter Count:7
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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