GCR
Summary
| Name: | GALLICHROME |
| Formula: | C28 H44 Ga N9 O13 |
| Formal charge: | 0 |
| Formula weight: | 784.424 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.02 | InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22?;/m0./s1 |
| InChIKey | InChI | 1.02 | BEDMDXBTNSVNGS-GSJIPYROSA-N |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1=O|[Ga]2|345|O=C(C)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5 |
| SMILES | CACTVS | 3.352 | CC1=O|[Ga]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=O[Ga]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=O[Ga]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C |
