zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid

C32H34N4O4Zn — CID 143781515

About zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid

zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid (PubChem CID 143781515) has the molecular formula C32H34N4O4Zn and a molecular weight of 604.04 g/mol. Its IUPAC name is zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid.

Molecular Properties

• Compound Name: zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
• PubChem CID: 143781515
• Molecular Formula: C32H34N4O4Zn
• Molecular Weight: 604.04 g/mol
• Exact Mass: 602.19
• IUPAC Name: zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
• SMILES: CCC1=C(C)c2cc3[n-]c(cc4nc(c(C)c5[n-]c(cc1n2)c(C)c5C(=O)O)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C.[Zn+2]
• InChI: InChI=1S/C32H36N4O4.Zn/c1-8-20-16(4)24-11-22-14(2)15(3)23(33-22)12-25-17(5)21(9-10-28(37)38)30(35-25)19(7)31-29(32(39)40)18(6)26(36-31)13-27(20)34-24;/h11-13,17,21H,8-10H2,1-7H3,(H4,33,34,35,36,37,38,39,40);/q;+2/p-2/t17-,21-;/m0./s1
• InChIKey: PVNCAWSSBHDLHW-PVMVIUQGSA-L
• XLogP: 6.60
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.04
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?

The IUPAC name of zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid (CID 143781515) is zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid.

What is the SMILES notation for zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?

The canonical SMILES for zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid is CCC1=C(C)c2cc3[n-]c(cc4nc(c(C)c5[n-]c(cc1n2)c(C)c5C(=O)O)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C.[Zn+2].

What is the InChIKey of zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?

The InChIKey is PVNCAWSSBHDLHW-PVMVIUQGSA-L. The full InChI is InChI=1S/C32H36N4O4.Zn/c1-8-20-16(4)24-11-22-14(2)15(3)23(33-22)12-25-17(5)21(9-10-28(37)38)30(35-25)19(7)31-29(32(39)40)18(6)26(36-31)13-27(20)34-24;/h11-13,17,21H,8-10H2,1-7H3,(H4,33,34,35,36,37,38,39,40);/q;+2/p-2/t17-,21-;/m0./s1.

What are the key properties of zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid?

zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid has a molecular weight of 604.04 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid is sourced from PubChem (CID 143781515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).