magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C31H26MgN4O4-2 — CID 162369680

About magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 162369680) has the molecular formula C31H26MgN4O4-2 and a molecular weight of 542.88 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 162369680
• Molecular Formula: C31H26MgN4O4-2
• Molecular Weight: 542.88 g/mol
• Exact Mass: 542.18
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1/C[C@H](C)/C(=C3/c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C=O)c3C)=C\2)[N-]1.[Mg+2]
• InChI: InChI=1S/C31H27N4O4.Mg/c1-7-18-14(3)20-9-17-8-13(2)28(32-17)26-27(31(38)39-6)30(37)25-16(5)22(35-29(25)26)10-21-15(4)19(12-36)24(34-21)11-23(18)33-20;/h7,9-13,27H,1,8H2,2-6H3,(H-,32,35,36,37);/q-3;+2/p-1/b17-9-,24-11-;/t13-,27+;/m0./s1
• InChIKey: PCJGQFGCXXYKRS-PCMCBAPZSA-M
• XLogP: 2.68
• TPSA: 116.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.88
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 162369680) is magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[n-]c(c1C)/C=C1/C[C@H](C)/C(=C3/c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C=O)c3C)=C\2)[N-]1.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is PCJGQFGCXXYKRS-PCMCBAPZSA-M. The full InChI is InChI=1S/C31H27N4O4.Mg/c1-7-18-14(3)20-9-17-8-13(2)28(32-17)26-27(31(38)39-6)30(37)25-16(5)22(35-29(25)26)10-21-15(4)19(12-36)24(34-21)11-23(18)33-20;/h7,9-13,27H,1,8H2,2-6H3,(H-,32,35,36,37);/q-3;+2/p-1/b17-9-,24-11-;/t13-,27+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 542.88 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,22S)-16-ethenyl-12-formyl-11,17,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 162369680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).