A1IK0
Summary
| Name: | (~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid |
| Formula: | C23 H29 I O5 |
| Formal charge: | 0 |
| Formula weight: | 512.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-7-[(1~{S},2~{R},3~{R},4~{R})-3-[(~{E},3~{R})-4-(4-iodanylphenoxy)-3-oxidanyl-but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.06 | UYFMSCHBODMWON-HBHIRWTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C\C=C/CCCC(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](COc1ccc(I)cc1)C=C[CH]2[CH]3CC[CH](O3)[CH]2CC=CCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1OC[C@@H](/C=C/[C@H]2[C@H]3CC[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O3)O)I |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1OCC(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O)I |
