A1DQB
Summary
| Name: | (2P)-4-[(6-acetamidohexyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid |
| Formula: | C29 H28 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 516.542 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2P)-4-[(6-acetamidohexyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-(6-acetamidohexylcarbamoyl)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(cc1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-28(35)18-6-9-21(29(36)37)24(14-18)27-22-10-7-19(33)15-25(22)38-26-16-20(34)8-11-23(26)27/h6-11,14-16,33H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)(H,36,37) |
| InChIKey | InChI | 1.06 | QWGJUFZFRCTBNE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCCCCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24 |
| SMILES | CACTVS | 3.385 | CC(=O)NCCCCCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NCCCCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NCCCCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O |
