2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
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![2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/14a3ccce659c4903be8f27021b748933.png "2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid")
2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
structure -
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CAS No:
132616-54-7
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Formula:
C27H30O12
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Chemical Name:
2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid
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Synonyms:
bruceanic acid B;132616-54-7;DTXSID60927749;[8-Acetyl-3-(benzoyloxy)-5,6-dihydroxy-4-(methoxycarbonyl)-7-methyl-2-oxodecahydro-2H-4,9b-(epoxymethano)naphtho[1,8-bc]pyran-7-yl]acetic acid;3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-(benzoyloxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-
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CAS No:
2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid Basic Attributes
546.5 g/mol
546.17372639 g/mol
Computed Properties
Molecular Weight:546.5
XLogP3:0.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:8
Exact Mass:546.17372639
Monoisotopic Mass:546.17372639
Topological Polar Surface Area:183
Heavy Atom Count:39
Complexity:1080
Undefined Atom Stereocenter Count:10
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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