Y9J
Summary
| Name: | Treprostinil |
| Synonyms: | 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid |
| Formula: | C23 H34 O5 |
| Formal charge: | 0 |
| Formula weight: | 390.513 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | PAJMKGZZBBTTOY-ZFORQUDYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCC[CH](O)CC[CH]1[CH](O)C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1O)OCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O)O |
