magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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

C50H64MgN4O5-2 — CID 155289144

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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 155289144) has the molecular formula C50H64MgN4O5-2 and a molecular weight of 825.39 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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: 155289144
• Molecular Formula: C50H64MgN4O5-2
• Molecular Weight: 825.39 g/mol
• Exact Mass: 824.47
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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\[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)OC/C=C(/C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C50H65N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h12,22,24-28,32,36,43,46,55H,1,13-21,23H2,2-11H3,(H-,53,54,56);/q-3;+2/p-1/b29-22-,38-25-,39-24-,42-26-;/t28-,32+,36+,43?,46-;/m1./s1
• InChIKey: HQYBBXZYDQMDSG-IBVYVNEGSA-M
• XLogP: 8.35
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.39
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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 155289144) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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\[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)OC/C=C(/C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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 HQYBBXZYDQMDSG-IBVYVNEGSA-M. The full InChI is InChI=1S/C50H65N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h12,22,24-28,32,36,43,46,55H,1,13-21,23H2,2-11H3,(H-,53,54,56);/q-3;+2/p-1/b29-22-,38-25-,39-24-,42-26-;/t28-,32+,36+,43?,46-;/m1./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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,21S,22S)-16-ethenyl-11-ethyl-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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 825.39 g/mol, XLogP of 8.35, 17 rotatable bonds, 1 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-22-[3-hydroxy-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-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 155289144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).