3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)

C49H72FeN4O6+ — CID 139031289

About 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)

3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+) (PubChem CID 139031289) has the molecular formula C49H72FeN4O6+ and a molecular weight of 868.98 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)
• PubChem CID: 139031289
• Molecular Formula: C49H72FeN4O6+
• Molecular Weight: 868.98 g/mol
• Exact Mass: 868.48
• IUPAC Name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)
• SMILES: C=CC1=C(C)C2CC3[N-]C(CC4NC(CC5[N-]C(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C=O)C(C)=C3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+3]
• InChI: InChI=1S/C49H72N4O6.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;/h9,13,15,17,27,32,35,38-46,50,53,55H,1,10-12,14,16,18-26H2,2-8H3,(H,56,57)(H,58,59);/q-2;+3/b29-15+,30-17+
• InChIKey: ZCOBKIVLHYXOKB-VDJHEXKBSA-N
• XLogP: 9.34
• TPSA: 164.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.98
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)?

The IUPAC name of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+) (CID 139031289) is 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+).

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+) is C=CC1=C(C)C2CC3[N-]C(CC4NC(CC5[N-]C(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C=O)C(C)=C3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+3].

What is the InChIKey of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)?

The InChIKey is ZCOBKIVLHYXOKB-VDJHEXKBSA-N. The full InChI is InChI=1S/C49H72N4O6.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;/h9,13,15,17,27,32,35,38-46,50,53,55H,1,10-12,14,16,18-26H2,2-8H3,(H,56,57)(H,58,59);/q-2;+3/b29-15+,30-17+;.

What are the key properties of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)?

3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+) has a molecular weight of 868.98 g/mol, XLogP of 9.34, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+) is sourced from PubChem (CID 139031289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).