magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate

C55H74MgN4O5-2 — CID 139592167

About magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate

magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate (PubChem CID 139592167) has the molecular formula C55H74MgN4O5-2 and a molecular weight of 895.52 g/mol. Its IUPAC name is magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate
• PubChem CID: 139592167
• Molecular Formula: C55H74MgN4O5-2
• Molecular Weight: 895.52 g/mol
• Exact Mass: 894.55
• IUPAC Name: magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate
• SMILES: C#C[C@H]1C(C)=C2/C=C3\[N-]C(C4=C(C(=O)OC)[C@@H](O)c5c4[n-]c(c5C)/C=c4\[n-]/c(c(C)c4CC)=C\C1[N-]2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
• InChI: InChI=1S/C55H75N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h1,26,28-33,37,39,41,46,52,54,61H,14-25,27H2,2-12H3,(H-,57,59,62);/q-3;+2/p-1/b34-26+,43-29-,44-28-;/t32-,33+,37+,39+,41+,46?,52?,54+;/m1./s1
• InChIKey: QKKQBZCZPIDPQR-VKWAXXTBSA-M
• XLogP: 9.88
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.52
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate (CID 139592167) is magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate is C#C[C@H]1C(C)=C2/C=C3\[N-]C(C4=C(C(=O)OC)[C@@H](O)c5c4[n-]c(c5C)/C=c4\[n-]/c(c(C)c4CC)=C\C1[N-]2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2].

What is the InChIKey of magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate?

The InChIKey is QKKQBZCZPIDPQR-VKWAXXTBSA-M. The full InChI is InChI=1S/C55H75N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h1,26,28-33,37,39,41,46,52,54,61H,14-25,27H2,2-12H3,(H-,57,59,62);/q-3;+2/p-1/b34-26+,43-29-,44-28-;/t32-,33+,37+,39+,41+,46?,52?,54+;/m1./s1.

What are the key properties of magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate?

magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate has a molecular weight of 895.52 g/mol, XLogP of 9.88, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (4S,9Z,13Z,16S,19Z,21S,22S)-11-ethyl-16-ethynyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,17,19-octaene-3-carboxylate is sourced from PubChem (CID 139592167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).