E51
Summary
| Name: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide |
| Formula: | C26 H42 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 494.687 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{S})-~{N}-butyl-4-[(5~{S},8~{S},10~{R})-5,10-dimethyl-3,3,6-tris(oxidanylidene)-3$l^{6}-thia-7-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-8-yl]-2-methyl-4-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O)CC(C)C(NCCCC)=O)C)ccc2)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H42N2O5S/c1-5-6-12-27-25(30)19(3)14-24(29)23-13-18(2)10-11-21-8-7-9-22(15-21)17-34(32,33)16-20(4)26(31)28-23/h7-9,15,18-20,23-24,29H,5-6,10-14,16-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,20-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | RYVHNXNTYFQKLT-FSQPGOEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C(=O)N1)c2 |
| SMILES | CACTVS | 3.385 | CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C(=O)N1)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCNC(=O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C(=O)N1)C)C)O |
