3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)

C34H34FeN4O5 — CID 157010564

IUPAC3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)
SMILESC=CC1=C(C)/C2=C/c3[n-]c(c(CCC(=O)O)c3C)/C=C3\[N-]/C(=C\c4[n-]c(c(C)c4C=C)CC1[N-]2)[C@](C)(O)[C@@]31CCC(=O)O1.[Fe+4]
InChIInChI=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;/h7-8,13,15-16,26,42H,1-2,9-12,14H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,29-15-,30-16-;/t26?,33-,34+;/m0./s1
InChIKeyRMHWJYWDJBATGS-CGUJVNSGSA-N
MW634.51 g/mol
LogP5.63
Rot. Bonds5

About 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)

3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) (PubChem CID 157010564) has the molecular formula C34H34FeN4O5 and a molecular weight of 634.51 g/mol. Its IUPAC name is 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+).

Molecular Properties

Compound Name3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)
PubChem CID157010564
Molecular FormulaC34H34FeN4O5
Molecular Weight634.51 g/mol
Exact Mass634.19
IUPAC Name3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)
SMILESC=CC1=C(C)/C2=C/c3[n-]c(c(CCC(=O)O)c3C)/C=C3\[N-]/C(=C\c4[n-]c(c(C)c4C=C)CC1[N-]2)[C@](C)(O)[C@@]31CCC(=O)O1.[Fe+4]
InChIInChI=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;/h7-8,13,15-16,26,42H,1-2,9-12,14H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,29-15-,30-16-;/t26?,33-,34+;/m0./s1
InChIKeyRMHWJYWDJBATGS-CGUJVNSGSA-N
XLogP5.63
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) with MolForge

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Related Compounds

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-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 139592448
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-[(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,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-[(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
3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid
CID 23637343
3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,13,17-pentamethyl-1,14-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(3+)
CID 163118521
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-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,14,21,23-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;iron dihydride
CID 163158056
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)?
The IUPAC name of 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) (CID 157010564) is 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+).
What is the SMILES notation for 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)?
The canonical SMILES for 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) is C=CC1=C(C)/C2=C/c3[n-]c(c(CCC(=O)O)c3C)/C=C3\[N-]/C(=C\c4[n-]c(c(C)c4C=C)CC1[N-]2)[C@](C)(O)[C@@]31CCC(=O)O1.[Fe+4].
What is the InChIKey of 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)?
The InChIKey is RMHWJYWDJBATGS-CGUJVNSGSA-N. 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;/h7-8,13,15-16,26,42H,1-2,9-12,14H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,29-15-,30-16-;/t26?,33-,34+;/m0./s1.
What are the key properties of 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+)?
3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) has a molecular weight of 634.51 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,15Z,17S,18R,19Z)-8,13-bis(ethenyl)-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[9,10-dihydroporphyrin-21,22,23,24-tetraide-18,2'-oxolane]-2-yl]propanoic acid;iron(4+) is sourced from PubChem (CID 157010564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).