A1EAT
Summary
| Name: | ~{N}-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide |
| Formula: | C33 H43 N4 O14 |
| Formal charge: | 1 |
| Formula weight: | 719.713 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H42N4O14/c38-15-22-24(40)26(42)28(44)32(50-22)48-13-9-34-30(46)18-1-5-20(6-2-18)36-11-12-37(17-36)21-7-3-19(4-8-21)31(47)35-10-14-49-33-29(45)27(43)25(41)23(16-39)51-33/h1-8,11-12,17,22-29,32-33,38-45H,9-10,13-16H2,(H-,34,35,46,47)/p+1/t22-,23-,24-,25-,26+,27+,28+,29+,32+,33+/m1/s1 |
| InChIKey | InChI | 1.06 | YIHGTVGPQNMBCK-QIXJGXQISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](OCCNC(=O)c2ccc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OCCNC(=O)c2ccc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCOC2C(C(C(C(O2)CO)O)O)O)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCOC5C(C(C(C(O5)CO)O)O)O |
