Clerodendrin A
[(1R,2S,3R,4aR,5R,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,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate
Also Known As: Clerodendrin A|[(1R,2S,3R,4aR,5R,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,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate|(3beta)-7,8-Didehydro-2alpha-hydroxycaryoptinol 3-[(R)-2-acetoxy-2-methylbutanoate]|((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-spiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetoxy-2-methyl-butanoate|((1R,2S,3R,4aR,5R,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,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetyloxy-2-methylbutanoate|(1R,2S,3R,4AR,5R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro(naphthalene-1,2'-oxirane)-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid|(1R,2S,3R,4AR,5R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid|(1R,2S,3R,4aR,5R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoate|(1R,2S,3R,4aR,5R,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]-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoate|[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-spiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetoxy-2-methyl-butanoate
| Molecular Formula | C31H42O12 |
|---|---|
| Molecular Weight | 606.26764 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 156.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Exact Mass | 606.26764 |
| Monoisotopic Mass | 606.26764 |
| Heavy Atoms | 43 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 35481-70-0 |
|---|---|
| SMILES | CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=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 |
| InChIKey | NXKWGKNTUFLKGN-NLDKIVAHSA-N |
Product Overview
Clerodendrin A (CAS 35481-70-0), with molecular formula C31H42O12 and molecular weight 606.26764 g/mol. IUPAC: [(1R,2S,3R,4aR,5R,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,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate.