EN7
Summary
Name: | Safracin A |
Formula: | C28 H36 N4 O6 |
Formal charge: | 0 |
Formula weight: | 524.609 Da |
Component type: | non-polymer |
Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1 |
InChIKey | InChI | 1.03 | AZDDAJXLYMVMAW-FKTFMUQYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5=O)OC)[C@H](N3C)c2c1O |
SMILES | CACTVS | 3.385 | COc1c(C)cc2C[CH]3CN4[CH](CC5=C([CH]4CNC(=O)[CH](C)N)C(=O)C(=C(C)C5=O)OC)[CH](N3C)c2c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4CC5=C([C@@H](N4CC(C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(c(c1OC)O)C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=O)C(=C(C5=O)C)OC |