magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate

C55H66MgN4O5 — CID 42640723

About magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate

magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate (PubChem CID 42640723) has the molecular formula C55H66MgN4O5 and a molecular weight of 887.46 g/mol. Its IUPAC name is magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate.

Molecular Properties

• Compound Name: magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate
• PubChem CID: 42640723
• Molecular Formula: C55H66MgN4O5
• Molecular Weight: 887.46 g/mol
• Exact Mass: 886.49
• IUPAC Name: magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C([O-])[C@H](C(=O)OC)/C(=c5/[n-]/c(c(C)c5/C=C/C(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C\2)C4=N3)C(C=C)=C1C.[Mg+2]
• InChI: InChI=1S/C55H68N4O5.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;/h13-14,24-26,28-33,51H,1-2,15-23,27H2,3-12H3,(H2,56,57,58,59,60,61);/q;+2/p-2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32?,33?,51-;/m1./s1
• InChIKey: LMBBSQMNQHKXEV-RLBLAYODSA-L
• XLogP: 9.29
• TPSA: 126.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.46
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate?

The IUPAC name of magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate (CID 42640723) is magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate.

What is the SMILES notation for magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate?

The canonical SMILES for magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C([O-])[C@H](C(=O)OC)/C(=c5/[n-]/c(c(C)c5/C=C/C(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C\2)C4=N3)C(C=C)=C1C.[Mg+2].

What is the InChIKey of magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate?

The InChIKey is LMBBSQMNQHKXEV-RLBLAYODSA-L. The full InChI is InChI=1S/C55H68N4O5.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;/h13-14,24-26,28-33,51H,1-2,15-23,27H2,3-12H3,(H2,56,57,58,59,60,61);/q;+2/p-2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32?,33?,51-;/m1./s1.

What are the key properties of magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate?

magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate has a molecular weight of 887.46 g/mol, XLogP of 9.29, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,24,25-triaza-23-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-olate is sourced from PubChem (CID 42640723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).