3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

C54H68FeN4O6 — CID 56973429

About 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (PubChem CID 56973429) has the molecular formula C54H68FeN4O6 and a molecular weight of 925.00 g/mol. Its IUPAC name is 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

Molecular Properties

• Compound Name: 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
• PubChem CID: 56973429
• Molecular Formula: C54H68FeN4O6
• Molecular Weight: 925.00 g/mol
• Exact Mass: 924.45
• IUPAC Name: 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
• SMILES: CCc1c(C)/c2[n-]/c1=C\c1[n-]c(c(CCC(=O)O)c1C)/C=C1\[N-][C@@H](Cc3[n-]c(c([C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3C)/C=2)C(C=O)=C1CCC(=O)O.[Fe+4]
• InChI: InChI=1S/C54H71N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h15,17,19,21,27,29-31,49,51,60H,10-14,16,18,20,22-26,28H2,1-9H3,(H5,55,56,57,59,61,62,63,64);/q-1;+4/p-3/b33-17+,34-19+,35-21+;/t49-,51-;/m0./s1
• InChIKey: CNGNNSFBUJMPSB-XDURGXKUSA-K
• XLogP: 9.69
• TPSA: 168.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.00
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The IUPAC name of 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (CID 56973429) is 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

What is the SMILES notation for 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The canonical SMILES for 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is CCc1c(C)/c2[n-]/c1=C\c1[n-]c(c(CCC(=O)O)c1C)/C=C1\[N-][C@@H](Cc3[n-]c(c([C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3C)/C=2)C(C=O)=C1CCC(=O)O.[Fe+4].

What is the InChIKey of 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

The InChIKey is CNGNNSFBUJMPSB-XDURGXKUSA-K. The full InChI is InChI=1S/C54H71N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h15,17,19,21,27,29-31,49,51,60H,10-14,16,18,20,22-26,28H2,1-9H3,(H5,55,56,57,59,61,62,63,64);/q-1;+4/p-3/b33-17+,34-19+,35-21+;/t49-,51-;/m0./s1.

What are the key properties of 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?

3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) has a molecular weight of 925.00 g/mol, XLogP of 9.69, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 56973429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).