barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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![barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/01331b701ce94a71a0828b1423ca944b.png "barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid")
barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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CAS No:
95826-45-2
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Formula:
C27H42BaO11+2
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Chemical Name:
barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms:
20 alpha-cortolone-3-glucuronide;20 beta-cortolone-3-glucuronide;cortolone-3-glucuronide;20beta-Cortolone-3-glucuronide;20alpha-Cortolone-3-glucuronide;95826-45-2;beta-D-Glucopyranosiduronic acid, (3alpha,5beta,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl, (6R-(3(1S*,2R*),6alpha,7beta(R*)))-;beta-D-Glucopyranosiduronic acid, (3alpha,5beta,20R)-17,20,21-trihydroxy-11-oxopregnan-3-yl, barium salt (2:1)
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CAS No:
barium(2+);6-[[17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Basic Attributes
679.9 g/mol
680.177959 g/mol
Computed Properties
Molecular Weight:679.9
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:5
Exact Mass:680.177959
Monoisotopic Mass:680.177959
Topological Polar Surface Area:194
Heavy Atom Count:39
Formal Charge:2
Complexity:944
Undefined Atom Stereocenter Count:14
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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