E5P
Summary
| Name: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| Formula: | C40 H50 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 650.849 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| OpenEye OEToolkits | 2.0.6 | (9~{R},11~{S})-9-methyl-16-(1,3-oxazol-2-yl)-11-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3-[(1~{R})-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(CC(CCCCCN(C(=O)c1cc(cc(c1)c2ncco2)C(N3)=O)C(C)c4ccccc4)C)C(CNCc5cc(ccc5)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C40H50N4O4/c1-27(2)32-16-11-13-30(21-32)25-41-26-37(45)36-20-28(3)12-7-6-10-18-44(29(4)31-14-8-5-9-15-31)40(47)35-23-33(38(46)43-36)22-34(24-35)39-42-17-19-48-39/h5,8-9,11,13-17,19,21-24,27-29,36-37,41,45H,6-7,10,12,18,20,25-26H2,1-4H3,(H,43,46)/t28-,29-,36+,37-/m1/s1 |
| InChIKey | InChI | 1.03 | WTVYZBOJEASHJM-PMKGPLEQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O)CNCc5cccc(c5)C(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1CCCCCN([CH](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[CH](C1)[CH](O)CNCc5cccc(c5)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCCCCN(C(=O)c2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)c4ncco4)[C@H](C)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCCCN(C(=O)c2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)c4ncco4)C(C)c5ccccc5 |
