G7U
Summary
| Name: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide |
| Formula: | C23 H44 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 553.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[[(2~{R})-2-oxidanyl-4-oxidanylidene-dodecanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(O)CC(=O)CCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C23H44N3O10P/c1-4-5-6-7-8-9-10-17(27)15-18(28)21(31)26-14-13-24-19(29)11-12-25-22(32)20(30)23(2,3)16-36-37(33,34)35/h18,20,28,30H,4-16H2,1-3H3,(H,24,29)(H,25,32)(H,26,31)(H2,33,34,35)/t18-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | BTRNTPSBBUMIHA-QUCCMNQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCC(=O)C[C@@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCC(=O)C[CH](O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(=O)C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O |
