E5D
Summary
| Name: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| Formula: | C31 H45 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 507.707 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione |
| OpenEye OEToolkits | 2.0.6 | (9~{R},11~{S})-3-ethyl-9-methyl-11-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-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 | CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=O)C(CNCc3cc(ccc3)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1 |
| InChIKey | InChI | 1.03 | MYMHIVTZLXPTIU-LDVROUIZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C |
| SMILES | CACTVS | 3.385 | CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1=O)[CH](O)CNCc3cccc(c3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN1CCCCC[C@H](C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc3cccc(c3)C(C)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCN1CCCCCC(CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)C(C)C)O)C |
