QRE
Summary
| Name: | 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid |
| Formula: | C27 H26 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 522.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37) |
| InChIKey | InChI | 1.03 | RDYFZBSVNLLBMW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCNC(=S)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCNC(=S)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O |
