OL0
Summary
| Name: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione |
| Formula: | C36 H38 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 634.724 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1 |
| InChIKey | InChI | 1.06 | CMWUSNZCLACMEQ-CICYPKTGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2 |
| SMILES | CACTVS | 3.385 | CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc2c1n(nc2)C)C[C@@H]3C(=O)N(CCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56Cc7ccc(cc7C6)C(=O)N3)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc2c1n(nc2)C)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C |
