Ajugareptansone B

[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate

Also Known As: Ajugareptansone B|(1R)-8alpha-Acetyloxy-8aalpha-(acetyloxymethyl)-5beta-[2-(2,5-dihydro-5-oxofuran-3-yl)ethyl]-4abeta,5,6,7,8,8a-hexahydro-5,6alpha-dimethylspiro[naphthalene-1(4H),2 -oxiran]-4-one|[(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate|[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate|{(1R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4,4a,5,6,7,8-hexahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate|{8-(Acetyloxy)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4,4a,5,6,7,8-hexahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate|Spiro(naphthalene-1(4H),2'-oxiran)-4-one, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)-4a,5,6,7,8,8a-hexahydro-5,6-dimethyl-, (1R,4aR,5S,6R,8S,8aR)-|Spiro(naphthalene-1(4H),2'-oxiran)-4-one, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)-4a,5,6,7,8,8a-hexahydro-5,6-dimethyl-, (1R-(1alpha,4abeta,5beta,6alpha,8alpha,8aalpha))-

Molecular Formula	C24H30O8
Molecular Weight	446.19406 g/mol
LogP	1.5
Topological Polar Surface Area	109.0 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	8
Rotatable Bonds	8
Exact Mass	446.19406
Monoisotopic Mass	446.19406
Heavy Atoms	32
Complexity	919.0

Chemical Identifiers

CAS Number	79495-91-3
SMILES	C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C(=O)C=C[C@]24CO4)COC(=O)C)OC(=O)C
InChIKey	ZECRFAVEBTUJCF-YNGUIKLFSA-N