Ajugareptansone A

[(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

Also Known As: Ajugareptansone A|[(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-[(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 (2S)-2-methylbutanoate|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)-

Molecular Formula	C29H40O10
Molecular Weight	548.26215 g/mol
LogP	2.5
Topological Polar Surface Area	135.0 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	10
Rotatable Bonds	12
Exact Mass	548.26215
Monoisotopic Mass	548.26215
Heavy Atoms	39
Complexity	1080.0

Chemical Identifiers

CAS Number	79495-92-4
SMILES	CC[C@H](C)C(=O)OC1CC(=O)[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)CCC4=CC(=O)OC4
InChIKey	XUXQPEZRTLXTOS-AWZHNGPISA-N