(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/40aed3ac08344ce9a1a1bde367e20b3c.png "(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid")
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
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CAS No:
308364-83-2
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Formula:
C23H24O11S
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Chemical Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
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Synonyms:
308364-83-2;AC1LD8JQ;5-hydroxyrofecoxib-O-glucuronide;DTXSID40349268;O-glucuronide of 5-hydroxyrofecoxib;2(3H)-furanone, 5-(beta-D-glucopyranuronosyloxy)dihydro-4-[4-(methylsulfonyl)phenyl]-3-phenyl-;beta-D-Glucopyranosiduronic acid, 2,5-dihydro-3-[4-(methylsulfonyl)phenyl]-5-oxo-4-phenyl-2-furanyl (9CI)
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CAS No:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid Basic Attributes
508.5 g/mol
508.10393275 g/mol
DTXSID40349268
Computed Properties
Molecular Weight:508.5
XLogP3:0.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:6
Exact Mass:508.10393275
Monoisotopic Mass:508.10393275
Topological Polar Surface Area:185
Heavy Atom Count:35
Complexity:872
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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