3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)

C34H34FeN4O6 — CID 139031485

About 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)

3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+) (PubChem CID 139031485) has the molecular formula C34H34FeN4O6 and a molecular weight of 650.51 g/mol. Its IUPAC name is 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+).

Molecular Properties

• Compound Name: 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)
• PubChem CID: 139031485
• Molecular Formula: C34H34FeN4O6
• Molecular Weight: 650.51 g/mol
• Exact Mass: 650.18
• IUPAC Name: 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)
• SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)[C@@](C)(O)[C@@]4(O)CCC(=O)O)c(CCC(=O)[O-])c3C.[Fe+2]
• InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34-;/m1./s1
• InChIKey: GFRHEDKPMCXPFU-YDXXJHAFSA-L
• XLogP: 3.96
• TPSA: 173.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)?

The IUPAC name of 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+) (CID 139031485) is 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+).

What is the SMILES notation for 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)?

The canonical SMILES for 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+) is C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)[C@@](C)(O)[C@@]4(O)CCC(=O)O)c(CCC(=O)[O-])c3C.[Fe+2].

What is the InChIKey of 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)?

The InChIKey is GFRHEDKPMCXPFU-YDXXJHAFSA-L. The full InChI is InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34-;/m1./s1.

What are the key properties of 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+)?

3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+) has a molecular weight of 650.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17R,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(2+) is sourced from PubChem (CID 139031485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).