AY1
Summary
| Name: | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate |
| Formula: | C27 H38 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 534.599 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,6S,7R,8R)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Nc1c(c(ccc1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C(C)C)C)=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | KHLDVDGEVBRYTL-JABWOZRQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O |
| SMILES | CACTVS | 3.385 | CCCCCC[CH]1[CH](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C |
