I3O
Summary
| Name: | tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate |
| Formula: | C26 H35 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 469.573 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | NXNRAECHCJZNRF-JBACZVJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c([nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C4=O)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC(=O)OC(C)(C)C)C4=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H](NC4=O)CCC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1c2c(c3ccc(cc3[nH]2)OC)CC4N1C(=O)C(NC4=O)CCC(=O)OC(C)(C)C |
