3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid

C49H58N4O6 — CID 135460971

About 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid (PubChem CID 135460971) has the molecular formula C49H58N4O6 and a molecular weight of 799.02 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
• PubChem CID: 135460971
• Molecular Formula: C49H58N4O6
• Molecular Weight: 799.02 g/mol
• Exact Mass: 798.44
• IUPAC Name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(CCC(=O)O)C(=CO)C(=N3)/C=C3\N=C(/C=2)C([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C3C)C(CCC(=O)O)=C1C
• InChI: InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,50,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,39-25-,40-24-,41-23-,42-26-/t46-/m0/s1
• InChIKey: GXWMRLPEBCSCFJ-WWZQKZFPSA-N
• XLogP: 9.29
• TPSA: 167.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.02
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid (CID 135460971) is 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(CCC(=O)O)C(=CO)C(=N3)/C=C3\N=C(/C=2)C([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C3C)C(CCC(=O)O)=C1C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid?

The InChIKey is GXWMRLPEBCSCFJ-WWZQKZFPSA-N. The full InChI is InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,50,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,39-25-,40-24-,41-23-,42-26-/t46-/m0/s1.

What are the key properties of 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid has a molecular weight of 799.02 g/mol, XLogP of 9.29, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135460971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).