magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate

C55H80MgN4O5-2 — CID 46846272

About magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate

magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate (PubChem CID 46846272) has the molecular formula C55H80MgN4O5-2 and a molecular weight of 901.57 g/mol. Its IUPAC name is magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate
• PubChem CID: 46846272
• Molecular Formula: C55H80MgN4O5-2
• Molecular Weight: 901.57 g/mol
• Exact Mass: 900.60
• IUPAC Name: magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate
• SMILES: CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@H]1CC)/C=C1\[N-]C(C3=C4[N-]/C(=C\2)C(C)C4[C@H](O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C55H80N4O5.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;/h26,28-33,37-39,41,49,51-52,54,61H,13-25,27H2,1-12H3;/q-4;+2/b34-26+,44-28-,45-30-,46-29-;/t32-,33+,37+,38?,39-,41+,49?,51-,52?,54+;/m1./s1
• InChIKey: ONHXPPSSEYVKLZ-FDIXUDBCSA-N
• XLogP: 13.18
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.57
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate (CID 46846272) is magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate is CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@H]1CC)/C=C1\[N-]C(C3=C4[N-]/C(=C\2)C(C)C4[C@H](O)[C@@H]3C(=O)OC)[C@@H](CCC(=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 (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate?

The InChIKey is ONHXPPSSEYVKLZ-FDIXUDBCSA-N. The full InChI is InChI=1S/C55H80N4O5.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;/h26,28-33,37-39,41,49,51-52,54,61H,13-25,27H2,1-12H3;/q-4;+2/b34-26+,44-28-,45-30-,46-29-;/t32-,33+,37+,38?,39-,41+,49?,51-,52?,54+;/m1./s1.

What are the key properties of magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate?

magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate has a molecular weight of 901.57 g/mol, XLogP of 13.18, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,4S,8Z,14Z,16R,19Z,21S,22S)-11,16-diethyl-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(6),8,10,12,14,17,19-heptaene-3-carboxylate is sourced from PubChem (CID 46846272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).