A1H8Y
Summary
| Name: | 1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea |
| Formula: | C30 H43 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 525.68 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/C30H43N3O5/c1-29-14-20-16-30(18-29,17-21(15-29)24-13-26(37-3)25(36-2)12-23(20)24)32-28(35)31-22-4-8-33(9-5-22)27(34)19-6-10-38-11-7-19/h12-13,19-22H,4-11,14-18H2,1-3H3,(H2,31,32,35)/t20-,21+,29-,30- |
| InChIKey | InChI | 1.06 | VLPVTKWHYLFBTG-AMIQKGEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2[C@H]3CC4(C)C[C@H](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC |
| SMILES | CACTVS | 3.385 | COc1cc2[CH]3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC12C[C@@H]3CC(C1)(C[C@H](C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC3CC(C1)(CC(C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6 |
