magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate

C55H68MgN4O5 — CID 11803866

About magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate

magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate (PubChem CID 11803866) has the molecular formula C55H68MgN4O5 and a molecular weight of 909.32 g/mol. Its IUPAC name is magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate
• PubChem CID: 11803866
• Molecular Formula: C55H68MgN4O5
• Molecular Weight: 909.32 g/mol
• Exact Mass: 908.57
• IUPAC Name: magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(/C=C/C(=O)O[13CH2]/[13CH]=[13C](\[13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH3])=C3C.[Mg+2]
• InChI: InChI=1S/C55H69N4O5.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;/h13,24-26,28-33,51H,1,14-23,27H2,2-12H3,(H-,56,57,58,59,60,61);/q-1;+2/p-1/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32?,33?,51-;/m1./s1/i3+1,4+1,5+1,6+1,7+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,26+1,27+1,31+1,32+1,33+1,34+1
• InChIKey: DDYNNIVBKUMBKH-PDBARECPSA-M
• XLogP: 12.66
• TPSA: 123.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.32
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate (CID 11803866) is magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate is C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(/C=C/C(=O)O[13CH2]/[13CH]=[13C](\[13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH2][13CH2][13CH2][13CH]([13CH3])[13CH3])=C3C.[Mg+2].

What is the InChIKey of magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate?

The InChIKey is DDYNNIVBKUMBKH-PDBARECPSA-M. The full InChI is InChI=1S/C55H69N4O5.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;/h13,24-26,28-33,51H,1,14-23,27H2,2-12H3,(H-,56,57,58,59,60,61);/q-1;+2/p-1/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32?,33?,51-;/m1./s1/i3+1,4+1,5+1,6+1,7+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,26+1,27+1,31+1,32+1,33+1,34+1;.

What are the key properties of magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate?

magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate has a molecular weight of 909.32 g/mol, XLogP of 12.66, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetra((113C)methyl)(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-2-enoxy]prop-1-enyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene-3-carboxylate is sourced from PubChem (CID 11803866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).