magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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

C55H74MgN4O6-2 — CID 166593770

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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 166593770) has the molecular formula C55H74MgN4O6-2 and a molecular weight of 911.52 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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: 166593770
• Molecular Formula: C55H74MgN4O6-2
• Molecular Weight: 911.52 g/mol
• Exact Mass: 910.55
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)(O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C55H75N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-26-55(62,63)65-27-25-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)49-50(54(61)64-12)53(60)48-38(11)45(59-52(48)49)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,25,28-33,37,41,50,62-63H,1,14-24,26-27H2,2-12H3,(H-,58,59,60);/q-3;+2/p-1/b34-25-,43-29-,44-28-,47-30-;/t32-,33-,37+,41+,50-;/m1./s1
• InChIKey: PWYYPWKZOOBJSR-CAJLAHHQSA-M
• XLogP: 9.48
• TPSA: 149.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.52
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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 166593770) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)(O)OC/C=C(/C)CCC[C@H](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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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 PWYYPWKZOOBJSR-CAJLAHHQSA-M. The full InChI is InChI=1S/C55H75N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-26-55(62,63)65-27-25-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)49-50(54(61)64-12)53(60)48-38(11)45(59-52(48)49)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,25,28-33,37,41,50,62-63H,1,14-24,26-27H2,2-12H3,(H-,58,59,60);/q-3;+2/p-1/b34-25-,43-29-,44-28-,47-30-;/t32-,33-,37+,41+,50-;/m1./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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 911.52 g/mol, XLogP of 9.48, 21 rotatable bonds, 2 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)-22-[3,3-dihydroxy-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-ethenyl-11-ethyl-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 166593770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).