3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C43H56N4O9 — CID 157113373

About 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 157113373) has the molecular formula C43H56N4O9 and a molecular weight of 772.94 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 157113373
• Molecular Formula: C43H56N4O9
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.40
• IUPAC Name: 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CCCOCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)OCCOCCO
• InChI: InChI=1S/C43H56N4O9/c1-8-14-53-16-18-55-29(7)43-27(5)35-22-39-42(28(6)56-19-17-54-15-13-48)26(4)34(46-39)20-32-24(2)30(9-11-40(49)50)36(44-32)23-37-31(10-12-41(51)52)25(3)33(45-37)21-38(43)47-35/h20-23,28-29,46-48H,8-19H2,1-7H3,(H,49,50)(H,51,52)/b32-20-,33-21-,34-20-,35-22-,36-23-,37-23-,38-21-,39-22-
• InChIKey: LDPNITILYYHYLP-ZOOSZHOOSA-N
• XLogP: 8.11
• TPSA: 189.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 157113373) is 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is CCCOCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)OCCOCCO.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is LDPNITILYYHYLP-ZOOSZHOOSA-N. The full InChI is InChI=1S/C43H56N4O9/c1-8-14-53-16-18-55-29(7)43-27(5)35-22-39-42(28(6)56-19-17-54-15-13-48)26(4)34(46-39)20-32-24(2)30(9-11-40(49)50)36(44-32)23-37-31(10-12-41(51)52)25(3)33(45-37)21-38(43)47-35/h20-23,28-29,46-48H,8-19H2,1-7H3,(H,49,50)(H,51,52)/b32-20-,33-21-,34-20-,35-22-,36-23-,37-23-,38-21-,39-22-.

What are the key properties of 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 772.94 g/mol, XLogP of 8.11, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,7,12,17-tetramethyl-13-[1-(2-propoxyethoxy)ethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 157113373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).