12-epi-lyngbyatoxin A
(10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Also Known As: 12-epi-Lyngbyatoxin A|Teleocidin A1|KST-1A7894|J3.471.563G|(2r,5s)-9-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one|(10R,13S)-5-((3R)-3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15)-tetraen-11-one|(10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one|(10R,13S)-5-[(3R)-3,7-Dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one|(2R,5S)-9-[(R)-1-Ethenyl-1,5-dimethyl-4-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonine-3-one
| Molecular Formula | C27H39N3O2 |
|---|---|
| Molecular Weight | 437.30423 g/mol |
| LogP | 4.852 |
| Topological Polar Surface Area | 68.36 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 437.30423 |
| Monoisotopic Mass | 437.30423 |
| Heavy Atoms | 32 |
| Complexity | 1015.3231 |
Chemical Identifiers
| CAS Number | 7280-87-7 |
|---|---|
| SMILES | CC(C)[C@@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)CO |
Product Overview
12-epi-lyngbyatoxin A (CAS 7280-87-7), with molecular formula C27H39N3O2 and molecular weight 437.30423 g/mol. IUPAC: (10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.