7Q3
Summary
| Name: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine |
| Formula: | C25 H47 N11 O6 |
| Formal charge: | 0 |
| Formula weight: | 597.711 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | WWPJZTJFBPQVSG-RCCFBDPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N |
| SMILES | CACTVS | 3.385 | NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCNC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN |
