Phorbol 12-acetate 13-tetradecanoate
[(1S,2S,6R,10S,11R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Also Known As: 12-O-Acetylphorbol 13-tetradecanoate|Phorbol 12-acetate 13-tetradecanoate|13-O-Tetradecanoylphorbol 12-acetate|(1aR,1bS,4aR,7aS,7bS,8R)-9-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl tetradecanoate|9-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl tetradecanoate
| Molecular Formula | C36H56O8 |
|---|---|
| Molecular Weight | 616.3975 g/mol |
| LogP | 6.5 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 17 |
| Exact Mass | 616.3975 |
| Monoisotopic Mass | 616.3975 |
| Heavy Atoms | 44 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 31365-46-5 |
|---|---|
| SMILES | CCCCCCCCCCCCCC(=O)OC12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H](C2OC(=O)C)C)O)C=C(C4=O)C)O)CO |
| InChIKey | ZMBSVENNGOCBTK-IJHFAKTKSA-N |
Product Overview
Phorbol 12-acetate 13-tetradecanoate (CAS 31365-46-5), with molecular formula C36H56O8 and molecular weight 616.3975 g/mol. IUPAC: [(1S,2S,6R,10S,11R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.
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