A1I87
Summary
| Name: | (2S, 2'R)-2-hydroxy-2-(1-((E)-4,4,4-tris(4-methoxyphenyl)but-2-en-1-yl)pyrrolidin-2'-yl)acetic acid |
| Synonyms: | (2~{S})-2-oxidanyl-2-[(2~{R})-1-[(~{E})-4,4,4-tris(4-methoxyphenyl)but-2-enyl]pyrrolidin-2-yl]ethanoic acid |
| Formula: | C31 H35 N O6 |
| Formal charge: | 0 |
| Formula weight: | 517.613 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-oxidanyl-2-[(2~{R})-1-[(~{E})-4,4,4-tris(4-methoxyphenyl)but-2-enyl]pyrrolidin-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H35NO6/c1-36-25-13-7-22(8-14-25)31(23-9-15-26(37-2)16-10-23,24-11-17-27(38-3)18-12-24)19-5-21-32-20-4-6-28(32)29(33)30(34)35/h5,7-19,28-29,33H,4,6,20-21H2,1-3H3,(H,34,35)/b19-5+/t28-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | AJWBGJGXCPZIJP-WPJMUUSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)C(\C=C\CN2CCC[C@@H]2[C@H](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)C(C=CCN2CCC[CH]2[CH](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)C(/C=C/CN2CCC[C@@H]2[C@@H](C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)C(C=CCN2CCCC2C(C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC |
