I63
Summary
| Name: | {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid |
| Formula: | C32 H41 N O9 |
| Formal charge: | 0 |
| Formula weight: | 583.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | CKUAMXWZIHXZJC-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
| SMILES | CACTVS | 3.370 | CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
