magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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

C50H63MgN4O6- — CID 155803711

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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 155803711) has the molecular formula C50H63MgN4O6- and a molecular weight of 840.38 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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: 155803711
• Molecular Formula: C50H63MgN4O6-
• Molecular Weight: 840.38 g/mol
• Exact Mass: 839.46
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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=CC1=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[O-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C50H64N4O6.Mg/c1-12-34-30(7)38-26-42-35(13-2)32(9)41(54(42)58)25-39-31(8)36(20-21-43(55)60-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(52-39)45-46(50(57)59-11)49(56)44-33(10)37(53-48(44)45)24-40(34)51-38;/h13,22,24-28,31,36,46,54H,2,12,14-21,23H2,1,3-11H3,(H-,52,53,56);/q-2;+2/p-1/b29-22+,38-26-,39-25-,40-24-;/t28-,31+,36+,46-;/m1./s1
• InChIKey: NNWRHOUTOAXNAB-OHYWNYFASA-M
• XLogP: 7.26
• TPSA: 139.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.38
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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 155803711) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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=CC1=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[O-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](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-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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 NNWRHOUTOAXNAB-OHYWNYFASA-M. The full InChI is InChI=1S/C50H64N4O6.Mg/c1-12-34-30(7)38-26-42-35(13-2)32(9)41(54(42)58)25-39-31(8)36(20-21-43(55)60-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(52-39)45-46(50(57)59-11)49(56)44-33(10)37(53-48(44)45)24-40(34)51-38;/h13,22,24-28,31,36,46,54H,2,12,14-21,23H2,1,3-11H3,(H-,52,53,56);/q-2;+2/p-1/b29-22+,38-26-,39-25-,40-24-;/t28-,31+,36+,46-;/m1./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-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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 840.38 g/mol, XLogP of 7.26, 16 rotatable bonds, 1 hydrogen bond donors, and 6 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-24-oxido-4-oxo-22-[3-oxo-3-[(E,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[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 155803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).