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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

C54H72N4O6 — CID 56973430

About 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (PubChem CID 56973430) has the molecular formula C54H72N4O6 and a molecular weight of 873.19 g/mol. Its IUPAC name is 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 56973430
• Molecular Formula: C54H72N4O6
• Molecular Weight: 873.19 g/mol
• Exact Mass: 872.55
• IUPAC Name: 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
• SMILES: CCc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N[C@@H](Cc3[nH]c(c([C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3C)/C=2)C(C=O)=C1CCC(=O)O
• InChI: InChI=1S/C54H72N4O6/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44/h15,17,19,21,27,29-31,49,51,55-58,60H,10-14,16,18,20,22-26,28H2,1-9H3,(H,61,62)(H,63,64)/b33-17+,34-19+,35-21+,44-29-,46-27-,48-30-/t49-,51-/m0/s1
• InChIKey: VBGHILCZFYTHJH-BEYZPPIVSA-N
• XLogP: 10.02
• TPSA: 171.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.19
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (CID 56973430) is 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is CCc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CCC(=O)O)c1C)/C=C1\N[C@@H](Cc3[nH]c(c([C@@H](O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c3C)/C=2)C(C=O)=C1CCC(=O)O.

What is the InChIKey of 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The InChIKey is VBGHILCZFYTHJH-BEYZPPIVSA-N. The full InChI is InChI=1S/C54H72N4O6/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44/h15,17,19,21,27,29-31,49,51,55-58,60H,10-14,16,18,20,22-26,28H2,1-9H3,(H,61,62)(H,63,64)/b33-17+,34-19+,35-21+,44-29-,46-27-,48-30-/t49-,51-/m0/s1.

What are the key properties of 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid has a molecular weight of 873.19 g/mol, XLogP of 10.02, 21 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 56973430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).