zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate

C33H36N4O5Zn — CID 135525459

About zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate

zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate (PubChem CID 135525459) has the molecular formula C33H36N4O5Zn and a molecular weight of 634.06 g/mol. Its IUPAC name is zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate.

Molecular Properties

• Compound Name: zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate
• PubChem CID: 135525459
• Molecular Formula: C33H36N4O5Zn
• Molecular Weight: 634.06 g/mol
• Exact Mass: 632.20
• IUPAC Name: zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate
• SMILES: CCc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CO.[Zn+2]
• InChI: InChI=1S/C33H37N4O5.Zn/c1-8-20-16(2)25-12-29-22(15-38)18(4)24(36-29)11-23-17(3)21(9-10-31(39)41-6)28(35-23)14-30-32(33(40)42-7)19(5)26(37-30)13-27(20)34-25;/h11-14,17,21,38H,8-10,15H2,1-7H3,(H-,34,35,36,37,40);/q-1;+2/p-1/t17-,21-;/m0./s1
• InChIKey: IZPOEGCPYVNJPY-PVMVIUQGSA-M
• XLogP: 5.19
• TPSA: 126.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate?

The IUPAC name of zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate (CID 135525459) is zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate.

What is the SMILES notation for zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate?

The canonical SMILES for zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate is CCc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CO.[Zn+2].

What is the InChIKey of zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate?

The InChIKey is IZPOEGCPYVNJPY-PVMVIUQGSA-M. The full InChI is InChI=1S/C33H37N4O5.Zn/c1-8-20-16(2)25-12-29-22(15-38)18(4)24(36-29)11-23-17(3)21(9-10-31(39)41-6)28(35-23)14-30-32(33(40)42-7)19(5)26(37-30)13-27(20)34-25;/h11-14,17,21,38H,8-10,15H2,1-7H3,(H-,34,35,36,37,40);/q-1;+2/p-1/t17-,21-;/m0./s1.

What are the key properties of zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate?

zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate has a molecular weight of 634.06 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl (17S,18S)-7-ethyl-12-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-22,23-diide-2-carboxylate is sourced from PubChem (CID 135525459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).