8K9
Summary
| Name: | (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one |
| Formula: | C30 H44 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 480.682 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H44N2O3/c1-7-29(3,4)23-12-13-27(25(15-23)30(5,6)8-2)35-20-24(33)19-31-16-21-14-22(18-31)26-10-9-11-28(34)32(26)17-21/h9-13,15,21-22,24,33H,7-8,14,16-20H2,1-6H3/t21-,22+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | ITCUJNFERKWPKY-WMTXJRDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC |
| SMILES | CACTVS | 3.385 | CCC(C)(C)c1ccc(OC[CH](O)CN2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OC[C@@H](CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(CN2CC3CC(C2)C4=CC=CC(=O)N4C3)O |
