B9A
Summary
| Name: | MACROCYCLIC-BIS-9-AMINO-ACRIDINE |
| Formula: | C46 H58 N8 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 819.135 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 14-hydroxy-7,18-dithia-10,15,26,34,38,43,47,55-octaazaheptacyclo[46.8.0.0~5,56~.0~20,25~.0~24,33~.0~27,32~.0~49,54~]hexapentaconta-1(56),2,4,20,22,24,26,27,29,31,32,48,50,52,54-pentadecaen-11-one (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4NCCSCc7c6nc1c(cccc1)c(NCCCNCCCCNCCCNc3c5c(nc2c(cccc23)CSCCNC(O)CC4)cccc5)c6ccc7 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCCNc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc23 |
| SMILES | CACTVS | 3.341 | OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCCNc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c4cccc(c4n2)CSCCN[C@H](CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c3c4cccc(c4n2)CSCCNC(CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)O |
| InChI | InChI | 1.03 | InChI=1S/C46H58N8O2S2/c55-41-19-20-42(56)50-28-30-58-32-34-12-8-16-38-44(34)54-40-18-4-2-14-36(40)46(38)52-26-10-24-48-22-6-5-21-47-23-9-25-51-45-35-13-1-3-17-39(35)53-43-33(11-7-15-37(43)45)31-57-29-27-49-41/h1-4,7-8,11-18,41,47-49,51-52,55H,5-6,9-10,19-32H2,(H,50,56) |
| InChIKey | InChI | 1.03 | AZXQEXOKCCCKTN-UHFFFAOYSA-N |
