88T
Summary
| Name: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione |
| Formula: | C22 H32 N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 524.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17- |
| InChIKey | InChI | 1.06 | KCVYYVOXIBCERI-QJOMJCCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1 |
| SMILES | CACTVS | 3.385 | O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC(=O)N(C1=O)CC/N=C\2/C[N@@]3CC[N@@](CC[N@]4CC[N@@](CC3)CC(=O)OOC(=O)C4)CC(=O)OO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(=O)N(C1=O)CCN=C2CN3CCN(CCN4CCN(CC3)CC(=O)OOC(=O)C4)CC(=O)OO2 |
