I4I
Summary
| Name: | 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide |
| Formula: | C26 H32 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 528.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2R,5R,6S,9S,10S,11R)-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(C(C(=O)NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(=O)c3ncccc3O)C |
| InChI | InChI | 1.03 | InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | ZCNHOXIPSWXQHI-PMWBZGJESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(NC(=O)C(C(OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O |
