[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
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![[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/ca5c97b91d2f43c6b081c35903df194d.png "[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate")
[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
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CAS No:
121449-66-9
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Formula:
C27H40O9
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Chemical Name:
[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
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Synonyms:
121449-66-9;Ajugamarin B 3;DTXSID50923816;8a-[(Acetyloxy)methyl]-8-hydroxy-5-[2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl 2-methylbutanoate;Butanoic acid, 2-methyl-, 8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-8-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (1R-(1alpha,4beta(S*),4abeta,5beta(S*),6alpha,8alpha,8aalpha))-
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CAS No:
[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate Basic Attributes
508.6 g/mol
508.26723285 g/mol
Computed Properties
Molecular Weight:508.6
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:10
Exact Mass:508.26723285
Monoisotopic Mass:508.26723285
Topological Polar Surface Area:132
Heavy Atom Count:36
Complexity:930
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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