ILD
Summary
| Name: | (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one |
| Formula: | C29 H43 N O6 |
| Formal charge: | 0 |
| Formula weight: | 501.655 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one |
| OpenEye OEToolkits | 1.7.0 | (4R,5S)-3-[(2R)-2-[(2S,3S,5S)-5-ethyl-5-[(2R,5R)-5-ethyl-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-3-methyl-oxolan-2-yl]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC(C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4 |
| SMILES | CACTVS | 3.370 | CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C1C(CC(O1)(CC)C2CCC(O2)(CC)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C |
| InChI | InChI | 1.03 | InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24-18(4)17-29(9-3,36-24)23-15-16-28(8-2,35-23)20(6)31/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,25+,28+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | SYWOXCFBKCIFEM-VTYWIBJUSA-N |
