A1EJB
Summary
| Name: | (S)-2,2'-(5,5,9,9-tetraoxido-2,12,17-trioxo-11-oxa-5,9-dithia-3,6,8-triaza-1(2,1)-pyrrolidina-7(1,4)-naphthalena-4(1,4),10(1,3)-dibenzenacycloheptadecaphane-6,8-diyl)diacetamide |
| Formula: | C37 H38 N6 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 790.862 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 | 1.06 | InChI=1S/C37H38N6O10S2/c38-33(44)22-42-30-18-19-31(29-10-2-1-9-28(29)30)43(23-34(39)45)55(51,52)27-8-5-7-25(21-27)53-36(47)13-4-3-12-35(46)41-20-6-11-32(41)37(48)40-24-14-16-26(17-15-24)54(42,49)50/h1-2,5,7-10,14-19,21,32H,3-4,6,11-13,20,22-23H2,(H2,38,44)(H2,39,45)(H,40,48)/t32-/m0/s1 |
| InChIKey | InChI | 1.06 | TWLTUMVIWMYQNU-YTTGMZPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CCCCC(=O)N4CCC[C@H]4C(=O)Nc5ccc(cc5)[S]1(=O)=O)c3)c6ccccc26 |
| SMILES | CACTVS | 3.385 | NC(=O)CN1c2ccc(N(CC(N)=O)[S](=O)(=O)c3cccc(OC(=O)CCCCC(=O)N4CCC[CH]4C(=O)Nc5ccc(cc5)[S]1(=O)=O)c3)c6ccccc26 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3ccc2N(S(=O)(=O)c4cccc(c4)OC(=O)CCCCC(=O)N5CCC[C@H]5C(=O)Nc6ccc(cc6)S(=O)(=O)N3CC(=O)N)CC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3ccc2N(S(=O)(=O)c4cccc(c4)OC(=O)CCCCC(=O)N5CCCC5C(=O)Nc6ccc(cc6)S(=O)(=O)N3CC(=O)N)CC(=O)N |
