BD2
Summary
| Name: | 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE |
| Synonyms: | BALANOL ANALOG 2 |
| Formula: | C27 H26 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 474.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate |
| OpenEye OEToolkits | 1.5.0 | [3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl] 4-(2-hydroxyphenyl)carbonylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O |
| SMILES | CACTVS | 3.341 | Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)c4ccccc4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | SQLYTJZXRRDERK-ISKFKSNPSA-N |
