H57

(3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene

Created: 2013-03-08
Last modified:  2021-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count5
Bond Count51
Aromatic Bond Count0
2D diagram of H57
Toggle HydrogenToggle Labels

Chemical Component 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
Systematic Name (OpenEye OEToolkits)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
FormulaC18 H26 Fe N2 O2
Molecular Weight358.256
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C3O)C
SMILESCACTVS3.385C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
Canonical SMILESCACTVS3.385 C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 ZWSGRBUXVKPKCO-IMFJELSCSA-N