3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron

C49H57FeN4O6-3 — CID 139033613

About 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron

3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron (PubChem CID 139033613) has the molecular formula C49H57FeN4O6-3 and a molecular weight of 853.86 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron
• PubChem CID: 139033613
• Molecular Formula: C49H57FeN4O6-3
• Molecular Weight: 853.86 g/mol
• Exact Mass: 853.36
• IUPAC Name: 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron
• SMILES: C=CC1=C(C)C2=Cc3[n-]c(c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C3[N-]C(C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(CCC(=O)O)=C3C=O.[Fe]
• InChI: InChI=1S/C49H59N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,43,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4-,50,51,52,53,56,57,58,59);/q-1;/p-2/b29-15+,30-17+,42-26?
• InChIKey: FFLPETSJHLUFLF-BRUROPSQSA-L
• XLogP: 8.50
• TPSA: 166.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.86
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron?

The IUPAC name of 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron (CID 139033613) is 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron?

The canonical SMILES for 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron is C=CC1=C(C)C2=Cc3[n-]c(c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=C3[N-]C(C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(CCC(=O)O)=C3C=O.[Fe].

What is the InChIKey of 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron?

The InChIKey is FFLPETSJHLUFLF-BRUROPSQSA-L. The full InChI is InChI=1S/C49H59N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,43,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4-,50,51,52,53,56,57,58,59);/q-1;/p-2/b29-15+,30-17+,42-26?;.

What are the key properties of 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron?

3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron has a molecular weight of 853.86 g/mol, XLogP of 8.50, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron is sourced from PubChem (CID 139033613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).