RTQ
Summary
| Name: | (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone |
| Synonyms: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
| Formula: | C35 H45 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 635.747 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1 |
| InChIKey | InChI | 1.03 | HNHRFUYYWJLKLT-QSOCVKKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCC(=O)NCC(=O)N[C@@H](C(=O)N4CCCC[C@H]4C(=O)O2)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NCC(=O)NC(C(=O)N4CCCCC4C(=O)O2)C5CCCCC5 |
