A1D5A
Summary
| Name: | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E},3~{R})-4-(3-chloranylphenoxy)-3-oxidanyl-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid |
| Synonyms: | cloprostenol |
| Formula: | C22 H29 Cl O6 |
| Formal charge: | 0 |
| Formula weight: | 424.915 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E},3~{R})-4-(3-chloranylphenoxy)-3-oxidanyl-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1 |
| InChIKey | InChI | 1.06 | VJGGHXVGBSZVMZ-QIZQQNKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](COc1cccc(Cl)c1)C=C[CH]2[CH](O)C[CH](O)[CH]2CC=CCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)OCC(C=CC2C(CC(C2CC=CCCCC(=O)O)O)O)O |
