3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid

C33H36N4O5 — CID 5288547

About 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid

3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid (PubChem CID 5288547) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid
• PubChem CID: 5288547
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid
• SMILES: C=CC1C(C)=C2/C=c3\[nH]c(c(C)\c3=C/O)/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)/C=C/1N2
• InChI: InChI=1S/C33H36N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,20,34-38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/b23-15+,24-11-,28-12-,29-14-,31-13-
• InChIKey: LLSBOQLLSNYLLC-NQTAFTIISA-N
• XLogP: 2.40
• TPSA: 154.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid (CID 5288547) is 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid is C=CC1C(C)=C2/C=c3\[nH]c(c(C)\c3=C/O)/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)/C=C/1N2.

What is the InChIKey of 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid?

The InChIKey is LLSBOQLLSNYLLC-NQTAFTIISA-N. The full InChI is InChI=1S/C33H36N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,20,34-38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/b23-15+,24-11-,28-12-,29-14-,31-13-.

What are the key properties of 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid?

3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 2.40, 7 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 5288547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).