zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate

C38H40N4O6Zn — CID 10771098

About zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate

zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate (PubChem CID 10771098) has the molecular formula C38H40N4O6Zn and a molecular weight of 714.15 g/mol. Its IUPAC name is zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
• PubChem CID: 10771098
• Molecular Formula: C38H40N4O6Zn
• Molecular Weight: 714.15 g/mol
• Exact Mass: 712.22
• IUPAC Name: zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(CC1CO1)=C4C)c(CC1CO1)c3C.[Zn+2]
• InChI: InChI=1S/C38H40N4O6.Zn/c1-19-25(7-9-37(43)45-5)33-16-34-26(8-10-38(44)46-6)20(2)31(40-34)14-35-28(12-24-18-48-24)22(4)32(42-35)15-36-27(11-23-17-47-23)21(3)30(41-36)13-29(19)39-33;/h13-16,23-24H,7-12,17-18H2,1-6H3;/q-2;+2/b29-13-,30-13-,31-14-,32-15-,33-16-,34-16-,35-14-,36-15-
• InChIKey: PRGMWZTWMMAERM-LAAIEUHASA-N
• XLogP: 5.84
• TPSA: 131.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.15
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate (CID 10771098) is zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(CC1CO1)=C4C)c(CC1CO1)c3C.[Zn+2].

What is the InChIKey of zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate?

The InChIKey is PRGMWZTWMMAERM-LAAIEUHASA-N. The full InChI is InChI=1S/C38H40N4O6.Zn/c1-19-25(7-9-37(43)45-5)33-16-34-26(8-10-38(44)46-6)20(2)31(40-34)14-35-28(12-24-18-48-24)22(4)32(42-35)15-36-27(11-23-17-47-23)21(3)30(41-36)13-29(19)39-33;/h13-16,23-24H,7-12,17-18H2,1-6H3;/q-2;+2/b29-13-,30-13-,31-14-,32-15-,33-16-,34-16-,35-14-,36-15-;.

What are the key properties of zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate?

zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 714.15 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 10771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).