B9F
Summary
| Name: | [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron |
| Formula: | C20 H26 Fe N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 414.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron |
| OpenEye OEToolkits | 2.0.4 | (3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{S})-5-ferrocen-1-yl-5-oxidanyl-pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11-14,18H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,12-,13-,14-;;/m0../s1 |
| InChIKey | InChI | 1.03 | ZYEYPNBFMRLUKC-MIZLAOAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3CCCC3.C4CCCC4 |
| SMILES | CACTVS | 3.385 | [Fe].O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.4 | C1C2C(C(S1)CCCCC(C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2 |
