Clerodendrin B

[(1R,2S,3R,5S,6S,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate

Also Known As: CLERODENDRIN B|Caryoptinol, 2-hydroxy-, 3-(2-(acetyloxy)-2-methylbutanoate), (2alpha,3beta(R))-|(1R,2S,3R,5S,6S,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoate|[(1R,2S,3R,5S,6S,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate|8-(Acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-5-(2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl)octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-(acetyloxy)-2-methylbutanoate

Molecular Formula	C31H44O12
Molecular Weight	608.28326 g/mol
LogP	2.5822
Topological Polar Surface Area	156.42 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	12
Rotatable Bonds	8
Exact Mass	608.28326
Monoisotopic Mass	608.28326
Heavy Atoms	43
Complexity	1179.2633

Chemical Identifiers

CAS Number	39877-08-2
SMILES	CC[C@](C)(C(=O)O[C@H]1[C@@H](CC2[C@@]([C@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C