magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C55H73MgN5O5-2 — CID 155488609

About magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 155488609) has the molecular formula C55H73MgN5O5-2 and a molecular weight of 908.52 g/mol. Its IUPAC name is magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 155488609
• Molecular Formula: C55H73MgN5O5-2
• Molecular Weight: 908.52 g/mol
• Exact Mass: 907.55
• IUPAC Name: magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-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)OCN)/C=c3\[n-]/c(c(C)c3CC)=C\2)[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/C55H74N5O5.Mg/c1-12-39-35(8)42-27-44-37(10)41(23-24-48(61)64-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-44)50-51(55(63)65-30-56)54(62)49-38(11)45(60-53(49)50)29-47-40(13-2)36(9)43(58-47)28-46(39)57-42;/h12,25,27-29,31-33,37,41,51H,1,13-24,26,30,56H2,2-11H3,(H-,59,60,62);/q-3;+2/p-1/b34-25-,43-28-,44-27-,47-29-;/t32-,33-,37+,41+,51-;/m1./s1
• InChIKey: UKXGLCVGXYCUQG-POSWXDJDSA-M
• XLogP: 9.65
• TPSA: 152.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.52
LogP ≤ 5	9.65
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': '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 aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 155488609) is magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-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)OCN)/C=c3\[n-]/c(c(C)c3CC)=C\2)[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 aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is UKXGLCVGXYCUQG-POSWXDJDSA-M. The full InChI is InChI=1S/C55H74N5O5.Mg/c1-12-39-35(8)42-27-44-37(10)41(23-24-48(61)64-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-44)50-51(55(63)65-30-56)54(62)49-38(11)45(60-53(49)50)29-47-40(13-2)36(9)43(58-47)28-46(39)57-42;/h12,25,27-29,31-33,37,41,51H,1,13-24,26,30,56H2,2-11H3,(H-,59,60,62);/q-3;+2/p-1/b34-25-,43-28-,44-27-,47-29-;/t32-,33-,37+,41+,51-;/m1./s1.

What are the key properties of magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 908.52 g/mol, XLogP of 9.65, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium aminomethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,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-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 155488609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).