0N1
Summary
| Name: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
| Formula: | C34 H41 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 555.707 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
| OpenEye OEToolkits | 1.7.6 | (4R,6E,11S)-16-methyl-11-[(1R)-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-4-phenyl-9-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),6,14,16-tetraene-2,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C |
| InChI | InChI | 1.03 | InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | BEGCWPHKTGGGNN-HOQOQLLYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1 |
| SMILES | CACTVS | 3.370 | CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2cc(c1)C(=O)NC(COCC=CCC(NC2=O)c3ccccc3)C(CNCc4cccc(c4)C(C)C)O |
