methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate

C42H46N4O10 — CID 163168511

About methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate

methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate (PubChem CID 163168511) has the molecular formula C42H46N4O10 and a molecular weight of 766.85 g/mol. Its IUPAC name is methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate
• PubChem CID: 163168511
• Molecular Formula: C42H46N4O10
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.32
• IUPAC Name: methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C
• InChI: InChI=1S/C42H46N4O10/c1-22-25(9-13-38(47)52-4)33-19-32-24(3)27(11-15-40(49)54-6)35(45-32)21-37-29(17-42(51)56-8)28(12-16-41(50)55-7)36(46-37)20-34-26(10-14-39(48)53-5)23(2)31(44-34)18-30(22)43-33/h18-21H,9-17H2,1-8H3/b30-18-,31-18-,32-19-,33-19-,34-20-,35-21-,36-20-,37-21-
• InChIKey: UJWPVVKBDJVSIU-YLOIPWEJSA-N
• XLogP: 5.98
• TPSA: 180.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate (CID 163168511) is methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C.

What is the InChIKey of methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate?

The InChIKey is UJWPVVKBDJVSIU-YLOIPWEJSA-N. The full InChI is InChI=1S/C42H46N4O10/c1-22-25(9-13-38(47)52-4)33-19-32-24(3)27(11-15-40(49)54-6)35(45-32)21-37-29(17-42(51)56-8)28(12-16-41(50)55-7)36(46-37)20-34-26(10-14-39(48)53-5)23(2)31(44-34)18-30(22)43-33/h18-21H,9-17H2,1-8H3/b30-18-,31-18-,32-19-,33-19-,34-20-,35-21-,36-20-,37-21-.

What are the key properties of methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate?

methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate has a molecular weight of 766.85 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate is sourced from PubChem (CID 163168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).