zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate

C38H40N4O9Zn — CID 10842837

About zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate

zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate (PubChem CID 10842837) has the molecular formula C38H40N4O9Zn and a molecular weight of 762.15 g/mol. Its IUPAC name is zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate
• PubChem CID: 10842837
• Molecular Formula: C38H40N4O9Zn
• Molecular Weight: 762.15 g/mol
• Exact Mass: 760.21
• IUPAC Name: zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(CC(=O)OC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(C)C4=O)c(C)c3C.[Zn+2]
• InChI: InChI=1S/C38H41N4O9.Zn/c1-19-20(2)26-16-31-37(47)38(3,4)32(42-31)18-30-24(14-36(46)51-8)22(10-12-34(44)49-6)28(41-30)17-27-21(9-11-33(43)48-5)23(13-35(45)50-7)29(40-27)15-25(19)39-26;/h15-18H,9-14H2,1-8H3,(H-,39,40,41,42,47);/q-1;+2/p-1
• InChIKey: VTSBUZVEDHOLBE-UHFFFAOYSA-M
• XLogP: 4.60
• TPSA: 176.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.15
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate (CID 10842837) is zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(C)C4=O)c(C)c3C.[Zn+2].

What is the InChIKey of zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate?

The InChIKey is VTSBUZVEDHOLBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H41N4O9.Zn/c1-19-20(2)26-16-31-37(47)38(3,4)32(42-31)18-30-24(14-36(46)51-8)22(10-12-34(44)49-6)28(41-30)17-27-21(9-11-33(43)48-5)23(13-35(45)50-7)29(40-27)15-25(19)39-26;/h15-18H,9-14H2,1-8H3,(H-,39,40,41,42,47);/q-1;+2/p-1.

What are the key properties of zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate?

zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate has a molecular weight of 762.15 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate is sourced from PubChem (CID 10842837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).