(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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![(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/85f9aa5101894ffeb453137ec0aca908.png "(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid")
(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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CAS No:
95753-52-9
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Formula:
C21H18O13
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Chemical Name:
(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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Synonyms:
3,5-Di-O-galloylshikimic acid;95753-52-9;CHEMBL84333;(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;SCHEMBL15773515;DTXSID60241957;GN-11;BDBM50469580;ZINC26498948;MCULE-4513019785;3,5-Di-O-galloylshikimic acid, >=95% (LC/MS-ELSD);(3R,4R,5R)-3,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-4-hydroxycyclohex-1-enecarboxylic acid;Benzoic acid, 3,4,5-trihydroxy-, (1R,2S,3R)-5-carboxy-2-hydroxy-4-cyclohexene-1,3-diyl ester;NCGC00347854-02!(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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CAS No:
(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid Basic Attributes
478.4 g/mol
478.07474062 g/mol
DTXSID60241957
Computed Properties
Molecular Weight:478.4
XLogP3:0.6
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:7
Exact Mass:478.07474062
Monoisotopic Mass:478.07474062
Topological Polar Surface Area:232
Heavy Atom Count:34
Complexity:789
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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