DDH

[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON

Created:1999-07-08
Last modified:  2023-09-23

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count1
Bond Count84
Aromatic Bond Count5
2D diagram of DDH
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Chemical Component Summary

Name[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
FormulaC34 H32 Fe N4 O6
Molecular Weight648.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C
SMILESOpenEye OEToolkits2.0.7Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C
Canonical SMILESCACTVS3.385 CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C
InChIInChI1.06 InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChIKeyInChI1.06 OWIWZAJUMZLTLI-IDTMDVKXSA-L

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03418 
NameDiacetyldeuteroheme
Groups experimental
SynonymsDiacetyldeuteroheme
Categories
  • Biological Factors
  • Heterocyclic Compounds, Fused-Ring
  • Pigments, Biological
  • Porphyrins