ON9
Summary
| Name: | 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid |
| Synonyms: | ONO-9910539 |
| Formula: | C32 H37 N O8 |
| Formal charge: | 0 |
| Formula weight: | 563.638 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethanoyl-3,5-dimethoxy-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(c1c(cc(cc1OC)C(C(CC2Cc3c(C2)cccc3)Cn4cc(CCC(=O)O)c(C(=O)OC)c4)O)OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | URHZQBASTULQKJ-VVFBEHOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)c1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)c1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC |
