3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

C42H49N5O9 — CID 152765252

About 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (PubChem CID 152765252) has the molecular formula C42H49N5O9 and a molecular weight of 767.88 g/mol. Its IUPAC name is 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
• PubChem CID: 152765252
• Molecular Formula: C42H49N5O9
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.35
• IUPAC Name: 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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)NCCC(=O)CCC(=O)CCO)C(CCC(=O)O)C3C
• InChI: InChI=1S/C42H49N5O9/c1-7-27-21(2)32-18-36-30(20-49)23(4)31(45-36)17-33-22(3)28(10-11-37(52)53)40(46-33)29(16-38(54)56-6)41-39(24(5)34(47-41)19-35(27)44-32)42(55)43-14-12-25(50)8-9-26(51)13-15-48/h17-20,22,28,46,48-49H,7-16H2,1-6H3,(H,43,55)(H,52,53)/b30-20?,32-18-,33-17-,34-19-,40-29-
• InChIKey: AHRIFVNUAHNFNX-GQVRVWOTSA-N
• XLogP: 5.12
• TPSA: 216.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (CID 152765252) is 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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)NCCC(=O)CCC(=O)CCO)C(CCC(=O)O)C3C.

What is the InChIKey of 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The InChIKey is AHRIFVNUAHNFNX-GQVRVWOTSA-N. The full InChI is InChI=1S/C42H49N5O9/c1-7-27-21(2)32-18-36-30(20-49)23(4)31(45-36)17-33-22(3)28(10-11-37(52)53)40(46-33)29(16-38(54)56-6)41-39(24(5)34(47-41)19-35(27)44-32)42(55)43-14-12-25(50)8-9-26(51)13-15-48/h17-20,22,28,46,48-49H,7-16H2,1-6H3,(H,43,55)(H,52,53)/b30-20?,32-18-,33-17-,34-19-,40-29-.

What are the key properties of 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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 767.88 g/mol, XLogP of 5.12, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-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 152765252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).