H57
Summary
| Name: | (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene |
| Synonyms: | (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol |
| Formula: | C18 H26 Fe N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 358.256 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene |
| OpenEye OEToolkits | 1.7.6 | cyclopenta-2,4-dien-1-yl-[3-[[2-[5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]ethylamino]methyl]cyclopenta-2,4-dien-1-yl]iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C3O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H21N2O2.C5H5.Fe/c1-9-12(16)13(17)11(15-9)6-7-14-8-10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,9,11-17H,6-8H2,1H3;1-5H;/t9-,11-,12+,13-;;/m0../s1 |
| InChIKey | InChI | 1.03 | ZWSGRBUXVKPKCO-IMFJELSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O |
