BA1
Summary
| Name: | BALANOL |
| Formula: | C28 H26 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 550.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl]oxycarbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4 |
| SMILES | CACTVS | 3.341 | OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | XYUFCXJZFZPEJD-XMSQKQJNSA-N |
