magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane

C54H72MgN4O5-2 — CID 175679160

About magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane

magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane (PubChem CID 175679160) has the molecular formula C54H72MgN4O5-2 and a molecular weight of 881.50 g/mol. Its IUPAC name is magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane.

Molecular Properties

• Compound Name: magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane
• PubChem CID: 175679160
• Molecular Formula: C54H72MgN4O5-2
• Molecular Weight: 881.50 g/mol
• Exact Mass: 880.54
• IUPAC Name: magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.CC(C)CCCC(C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C40H43N4O5.C14H30.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;1-12(2)8-6-10-14(5)11-7-9-13(3)4;/h10,14,16-18,22,26,36H,1,11-13,15H2,2-9H3,(H-,43,44,46);12-14H,6-11H2,1-5H3;/q-3;;+2/p-1/b28-17-,29-16-,32-18-;;/t22-,26-,36+;;/m0../s1
• InChIKey: BLAGPNQPUHJCAA-WKFOTUSQSA-M
• XLogP: 10.22
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.50
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane?

The IUPAC name of magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane (CID 175679160) is magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane.

What is the SMILES notation for magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane?

The canonical SMILES for magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane is C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.CC(C)CCCC(C)CCCC(C)C.[Mg+2].

What is the InChIKey of magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane?

The InChIKey is BLAGPNQPUHJCAA-WKFOTUSQSA-M. The full InChI is InChI=1S/C40H43N4O5.C14H30.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;1-12(2)8-6-10-14(5)11-7-9-13(3)4;/h10,14,16-18,22,26,36H,1,11-13,15H2,2-9H3,(H-,43,44,46);12-14H,6-11H2,1-5H3;/q-3;;+2/p-1/b28-17-,29-16-,32-18-;;/t22-,26-,36+;;/m0../s1.

What are the key properties of magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane?

magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane has a molecular weight of 881.50 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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;2,6,10-trimethylundecane is sourced from PubChem (CID 175679160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).