E77
Summary
| Name: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide |
| Formula: | C24 H30 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 442.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-4-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N}-dimethyl-2-oxidanylidene-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaene-19-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO |
| InChI | InChI | 1.03 | InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | YKCXDIPNOWOCAE-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@@H](O)CO)c3 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C@H](NC2=O)[C@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)CC(NC2=O)C(CO)O |
