3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)

C34H33FeN4O5+ — CID 139031326

About 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)

3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+) (PubChem CID 139031326) has the molecular formula C34H33FeN4O5+ and a molecular weight of 633.51 g/mol. Its IUPAC name is 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+).

Molecular Properties

• Compound Name: 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)
• PubChem CID: 139031326
• Molecular Formula: C34H33FeN4O5+
• Molecular Weight: 633.51 g/mol
• Exact Mass: 633.18
• IUPAC Name: 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)
• SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]41CCC(=O)O1)c(CCC(=O)O)c3C.[Fe+2]
• InChI: InChI=1S/C34H34N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H3,35,36,37,38,39,40);/q;+2/p-1/t33-,34+;/m0./s1
• InChIKey: GEESKMPZFOBXLD-XCVPDAMTSA-M
• XLogP: 5.78
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.51
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)?

The IUPAC name of 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+) (CID 139031326) is 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+).

What is the SMILES notation for 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)?

The canonical SMILES for 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+) is C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]41CCC(=O)O1)c(CCC(=O)O)c3C.[Fe+2].

What is the InChIKey of 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)?

The InChIKey is GEESKMPZFOBXLD-XCVPDAMTSA-M. The full InChI is InChI=1S/C34H34N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H3,35,36,37,38,39,40);/q;+2/p-1/t33-,34+;/m0./s1.

What are the key properties of 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+)?

3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+) has a molecular weight of 633.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17S,18R)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[23H-porphyrin-21-ide-18,2'-oxolane]-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 139031326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).