[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
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![[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/219e5cc852614ea1a0bac865838bce4b.png "[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate")
[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
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CAS No:
79495-92-4
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Formula:
C29H40O10
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Chemical Name:
[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
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Synonyms:
ajugareptansone A;Ajugareptansone A;79495-92-4;DTXSID401000542;8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate;Butanoic acid, 2-methyl-, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)octahydro-5,6-dimethyl-4-oxospiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (2S)-
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CAS No:
[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate Basic Attributes
548.6 g/mol
548.26214747 g/mol
Computed Properties
Molecular Weight:548.6
XLogP3:2.5
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:12
Exact Mass:548.26214747
Monoisotopic Mass:548.26214747
Topological Polar Surface Area:135
Heavy Atom Count:39
Complexity:1080
Defined Atom Stereocenter Count:7
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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