TTX
Summary
| Name: | TENTOXIN |
| Formula: | C22 H30 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 414.498 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone |
| OpenEye OEToolkits | 1.5.0 | (3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=C\c2ccccc2)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=C/c2ccccc2)/N(C)C1=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH]1NC(=O)[CH](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\c2ccccc2)/C(=O)NCC(=O)N1C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(=O)NC(C(=O)N(C(=Cc2ccccc2)C(=O)NCC(=O)N1C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | SIIRBDOFKDACOK-LFXZBHHUSA-N |
