H58

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

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

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count5
Bond Count57
Aromatic Bond Count0
2D diagram of H58
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Chemical Component Summary

Name(3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene
Synonyms(2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
Systematic Name (OpenEye OEToolkits)cyclopenta-2,4-dien-1-yl-[3-[3-[2-[5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]ethylamino]propyl]cyclopenta-2,4-dien-1-yl]iron
FormulaC20 H30 Fe N2 O2
Molecular Weight386.309
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[Fe](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C3O)C
SMILESCACTVS3.370C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
Canonical SMILESCACTVS3.370 C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O
InChIInChI1.03 InChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/t11-,13-,14+,15-;;/m0../s1
InChIKeyInChI1.03 UONBANSHCODUCX-RDDIDZLJSA-N