CID6443181
[(1R,2S,6R,10S,11R,12S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate
Also Known As: Tetradecanoic acid, (1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-9a-((2-methyl-1-oxo-2-butenyl)oxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-1-yl)methyl ester, (1S-(1alpha,1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha(Z)))-
| Molecular Formula | C39H60O8 |
|---|---|
| Molecular Weight | 656.42883 g/mol |
| LogP | 6.7008 |
| Topological Polar Surface Area | 130.36 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 17 |
| Exact Mass | 656.42883 |
| Monoisotopic Mass | 656.42883 |
| Heavy Atoms | 47 |
| Complexity | 1265.2478 |
Chemical Identifiers
| CAS Number | 52084-32-9 |
|---|---|
| SMILES | CCCCCCCCCCCCCC(=O)OC[C@@]1([C@@H]2C1(C[C@H]([C@]3([C@H]2C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C)C |
Product Overview
CID6443181 (CAS 52084-32-9), with molecular formula C39H60O8 and molecular weight 656.42883 g/mol. IUPAC: [(1R,2S,6R,10S,11R,12S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-13-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate.