A1ILH
Summary
| Name: | (2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone |
| Formula: | C31 H41 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 607.701 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 | 1.06 | InChI=1S/C31H41N7O6/c1-19-23-10-9-22-8-7-21(15-26(22)35-23)11-12-31(16-43-18-44-17-31)30(42)36-24(5-3-13-32)27(39)34-20(2)29(41)38-14-4-6-25(37-38)28(40)33-19/h7-12,15,19-20,24-25,37H,3-6,13-14,16-18,32H2,1-2H3,(H,33,40)(H,34,39)(H,36,42)/b12-11+/t19-,20+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.06 | PVLNMJCQMSIFFD-WHYDHWCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)C2(COCOC2)\C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]5CCC[N@@](N5)C1=O |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)[CH](CCCN)NC(=O)C2(COCOC2)C=Cc3ccc4ccc(nc4c3)[CH](C)NC(=O)[CH]5CCC[N](N5)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C4(COCOC4)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N5)C(=O)N1)C)CCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1c2ccc3ccc(cc3n2)C=CC4(COCOC4)C(=O)NC(C(=O)NC(C(=O)N5CCCC(N5)C(=O)N1)C)CCCN |
