3-O-Tetradecanoylingenol
[(1S,4S,5S,6R,9S,10R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] tetradecanoate
Also Known As: 3-O-Tetradecanoylingenol|3-TDI|Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-|Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester|(1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate|5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate|Tetradecanoic acid,1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(E)cyclodecen-6-yl ester,(1ar-(1aalpha,2beta,5beta
| Molecular Formula | C34H56O6 |
|---|---|
| Molecular Weight | 560.4077 g/mol |
| LogP | 7.7 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 15 |
| Exact Mass | 560.4077 |
| Monoisotopic Mass | 560.4077 |
| Heavy Atoms | 40 |
| Complexity | 941.0 |
Chemical Identifiers
| CAS Number | 83036-83-3 |
|---|---|
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(C[C@H](C2=O)[C@H]4C(C4(C)C)C[C@H]3C)CO)O)O)C |
| InChIKey | BGJQCVCRJRMOGD-XZIFVCQGSA-N |
Product Overview
3-O-Tetradecanoylingenol (CAS 83036-83-3), with molecular formula C34H56O6 and molecular weight 560.4077 g/mol. IUPAC: [(1S,4S,5S,6R,9S,10R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] tetradecanoate.