3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

C34H34FeN4O6 — CID 42626565

IUPAC3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
SMILESC/C=c1c2/[n-]c(c\1=C/O)=C/c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(CO)c1CCC(=O)O)=C\c1[n-]c(c(C)c1CC)\C=2.[Fe+4]
InChIInChI=1S/C34H34N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h6,11-15,39-40H,5,7-10,16H2,1-4H3,(H,41,42)(H,43,44);/q-4;+4/b20-6-,23-15-,28-11-,30-14-,31-12-,32-13-;
InChIKeyNMROVKDRSKDUOY-LBTHSWLASA-N
MW650.51 g/mol
LogP-1.06
Rot. Bonds8

About 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)

3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (PubChem CID 42626565) has the molecular formula C34H34FeN4O6 and a molecular weight of 650.51 g/mol. Its IUPAC name is 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).

Molecular Properties

Compound Name3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
PubChem CID42626565
Molecular FormulaC34H34FeN4O6
Molecular Weight650.51 g/mol
Exact Mass650.18
IUPAC Name3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
SMILESC/C=c1c2/[n-]c(c\1=C/O)=C/c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(CO)c1CCC(=O)O)=C\c1[n-]c(c(C)c1CC)\C=2.[Fe+4]
InChIInChI=1S/C34H34N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h6,11-15,39-40H,5,7-10,16H2,1-4H3,(H,41,42)(H,43,44);/q-4;+4/b20-6-,23-15-,28-11-,30-14-,31-12-,32-13-;
InChIKeyNMROVKDRSKDUOY-LBTHSWLASA-N
XLogP-1.06
TPSA171.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.51
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) with MolForge

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Related Compounds

iron(4+);3-[(1Z,4Z,10Z,14Z)-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 169493499
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11963586
3-[(1Z,4Z,10Z,13R,14Z)-18-(2-carboxyethyl)-7,13-diethyl-12-hydroxy-3,8,13,17-tetramethyl-12H-porphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957365
3-[(1Z,3'S,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-7-ethyl-3,3',8,13,17-pentamethylspiro[13H-porphyrin-21,22,23,24-tetraide-12,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 166643171
3-[(1Z,4Z,14Z)-18-(2-carboxyethyl)-7-ethenyl-12-ethyl-3,8,13,17-tetramethyl-10,11-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 42626669
3-[(10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,20-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957330
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[porphyrin-21,22,23,24-tetraide-13,2'-thiiran-1-ium]-2-yl]propanoic acid;iron(4+)
CID 164890053
magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid
CID 155920476
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
iron(4+);3-[(2R,3S,5Z,7R,8S,9Z,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-1,2,4,7-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 74331724
3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 155487941
3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese
CID 73330325

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The IUPAC name of 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) (CID 42626565) is 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+).
What is the SMILES notation for 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The canonical SMILES for 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is C/C=c1c2/[n-]c(c\1=C/O)=C/c1[n-]c(c(CCC(=O)O)c1C)/C=c1\[n-]/c(c(CO)c1CCC(=O)O)=C\c1[n-]c(c(C)c1CC)\C=2.[Fe+4].
What is the InChIKey of 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
The InChIKey is NMROVKDRSKDUOY-LBTHSWLASA-N. The full InChI is InChI=1S/C34H34N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h6,11-15,39-40H,5,7-10,16H2,1-4H3,(H,41,42)(H,43,44);/q-4;+4/b20-6-,23-15-,28-11-,30-14-,31-12-,32-13-;.
What are the key properties of 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)?
3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) has a molecular weight of 650.51 g/mol, XLogP of -1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,7Z,8Z,9Z,15Z,19Z)-18-(2-carboxyethyl)-13-ethyl-8-ethylidene-17-(hydroxymethyl)-7-(hydroxymethylidene)-3,12-dimethylporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 42626565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).