3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

C40H47N5O9 — CID 152764643

About 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (PubChem CID 152764643) has the molecular formula C40H47N5O9 and a molecular weight of 741.84 g/mol. Its IUPAC name is 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
• PubChem CID: 152764643
• Molecular Formula: C40H47N5O9
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.34
• IUPAC Name: 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/CC(=O)OC)C4=N/C(=C\C1=N2)C(C)=C4C(=O)NCCOCCOC(C)=O)C(CCC(=O)O)C3C
• InChI: InChI=1S/C40H47N5O9/c1-8-25-20(2)30-17-34-28(19-46)22(4)29(43-34)16-31-21(3)26(9-10-35(48)49)38(44-31)27(15-36(50)52-7)39-37(23(5)32(45-39)18-33(25)42-30)40(51)41-11-12-53-13-14-54-24(6)47/h16-19,21,26,44,46H,8-15H2,1-7H3,(H,41,51)(H,48,49)/b28-19?,30-17-,31-16-,32-18-,38-27-
• InChIKey: CKTUDCVKLQKEEO-ZMXLCCJESA-N
• XLogP: 5.01
• TPSA: 197.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (CID 152764643) is 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid is CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/CC(=O)OC)C4=N/C(=C\C1=N2)C(C)=C4C(=O)NCCOCCOC(C)=O)C(CCC(=O)O)C3C.

What is the InChIKey of 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The InChIKey is CKTUDCVKLQKEEO-ZMXLCCJESA-N. The full InChI is InChI=1S/C40H47N5O9/c1-8-25-20(2)30-17-34-28(19-46)22(4)29(43-34)16-31-21(3)26(9-10-35(48)49)38(44-31)27(15-36(50)52-7)39-37(23(5)32(45-39)18-33(25)42-30)40(51)41-11-12-53-13-14-54-24(6)47/h16-19,21,26,44,46H,8-15H2,1-7H3,(H,41,51)(H,48,49)/b28-19?,30-17-,31-16-,32-18-,38-27-.

What are the key properties of 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid has a molecular weight of 741.84 g/mol, XLogP of 5.01, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 152764643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).