0XA
Summary
| Name: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
| Formula: | C29 H41 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 511.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
| OpenEye OEToolkits | 1.7.6 | (6E,11S)-11-[(1R)-2-[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-methyl-9-oxa-12-azabicyclo[12.3.1]octadeca-1(18),6,14,16-tetraene-2,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C |
| InChI | InChI | 1.03 | InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | PYRAVCNCGMDZRY-BDCWSOESSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C |
| SMILES | CACTVS | 3.370 | Cc1cc2cc(c1)C(=O)N[CH](COCC=CCCCC2=O)[CH](O)CNC(C)(C)c3oc(cn3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@@H](CNC(C)(C)c3ncc(o3)C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2cc(c1)C(=O)NC(COCC=CCCCC2=O)C(CNC(C)(C)c3ncc(o3)C(C)(C)C)O |
