[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
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![[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/1f39acb43a8a411cb7658910e9855589.png "[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate")
[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
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CAS No:
53939-18-7
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Formula:
C27H48O8S
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Chemical Name:
[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
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Synonyms:
CARP toxin;53939-18-7;BRN 2609044;Cholestane-3,7,12,26,27-pentol, 26-(hydrogen sulfate), (3-alpha,5-alpha,7-alpha,12-alpha)-;DTXSID80968730;3,7,12,26-Tetrahydroxycholestan-27-yl hydrogen sulfate
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CAS No:
[(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate Basic Attributes
532.7 g/mol
532.30698966 g/mol
Computed Properties
Molecular Weight:532.7
XLogP3:3.7
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:9
Exact Mass:532.30698966
Monoisotopic Mass:532.30698966
Topological Polar Surface Area:153
Heavy Atom Count:36
Complexity:860
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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