Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
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Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
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CAS No:
53729-52-5
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Formula:
C30H38O13
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Chemical Name:
Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
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Synonyms:
Picras-3-en-21-oic acid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-,methyl ester,(11β,12α,15β)-;Picras-3-en-21-oic acid,15-[[4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-,methyl ester,[11β,12α,15β(E)]-;Picras-3-en-21-oic acid,15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-,methyl ester,(11β,12α,15β)-;Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate;Bruceantinol
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CAS No:
Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate Basic Attributes
606.61492
606.61
DTXSID70415102
Computed Properties
Molecular Weight:606.6
XLogP3:0.8
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:8
Exact Mass:606.23124126
Monoisotopic Mass:606.23124126
Topological Polar Surface Area:192
Heavy Atom Count:43
Complexity:1360
Defined Atom Stereocenter Count:10
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
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