3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid

C49H62N4O6 — CID 135567048

About 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid (PubChem CID 135567048) has the molecular formula C49H62N4O6 and a molecular weight of 803.06 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid
• PubChem CID: 135567048
• Molecular Formula: C49H62N4O6
• Molecular Weight: 803.06 g/mol
• Exact Mass: 802.47
• IUPAC Name: 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[nH]/c(c(=CO)c3CCC(=O)O)=C\C3=N/C(=C\2)C([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)=C3C)C(CCC(=O)O)=C1C
• InChI: InChI=1S/C49H62N4O6/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/h15,17,23-28,46,53-55H,9-14,16,18-22H2,1-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,41-23-,42-26-,44-24-,45-25-/t46-/m0/s1
• InChIKey: KHQMQOGRLTXXDU-QGEUCPSISA-N
• XLogP: 9.46
• TPSA: 167.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.06
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid (CID 135567048) is 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid is CCC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[nH]/c(c(=CO)c3CCC(=O)O)=C\C3=N/C(=C\2)C([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)=C3C)C(CCC(=O)O)=C1C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid?

The InChIKey is KHQMQOGRLTXXDU-QGEUCPSISA-N. The full InChI is InChI=1S/C49H62N4O6/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/h15,17,23-28,46,53-55H,9-14,16,18-22H2,1-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,41-23-,42-26-,44-24-,45-25-/t46-/m0/s1.

What are the key properties of 3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-7-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid has a molecular weight of 803.06 g/mol, XLogP of 9.46, 18 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-ethyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8-dienyl]-3,8,13-trimethyl-24H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135567048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).