A1EC3
Summary
| Name: | 5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid |
| Formula: | C26 H27 N O9 |
| Formal charge: | 0 |
| Formula weight: | 497.494 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27NO9/c1-4-33-18-5-6-23-16(8-18)7-17(13-34-23)24(28)27(11-19-9-21(25(29)30)14(2)35-19)12-20-10-22(26(31)32)15(3)36-20/h5-6,8-10,17H,4,7,11-13H2,1-3H3,(H,29,30)(H,31,32)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | TYAIOCWIALECKT-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc2OC[C@@H](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O |
| SMILES | CACTVS | 3.385 | CCOc1ccc2OC[CH](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccc2c(c1)C[C@H](CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccc2c(c1)CC(CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O |
