OP9
Summary
| Name: | (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)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: | C35 H36 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 620.698 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)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/C35H36N6O5/c1-21-12-23(13-27-20-37-40-30(21)27)15-29-33(43)41(2)7-9-46-11-10-45-8-3-4-22-14-28-31(36-19-22)39-34(44)35(28)17-25-6-5-24(32(42)38-29)16-26(25)18-35/h3-6,12-14,16,19-20,29H,7-11,15,17-18H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t29-,35+/m1/s1 |
| InChIKey | InChI | 1.06 | LJMGRDULDLZQAJ-MYUYIAROSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2 |
| SMILES | CACTVS | 3.385 | CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc2c1n[nH]c2)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[nH]c2)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C |
