magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C55H68MgN4O5+2 — CID 153438273

About magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 153438273) has the molecular formula C55H68MgN4O5+2 and a molecular weight of 889.48 g/mol. Its IUPAC name is magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 153438273
• Molecular Formula: C55H68MgN4O5+2
• Molecular Weight: 889.48 g/mol
• Exact Mass: 888.50
• IUPAC Name: magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c(C)c2cc3[nH+]c(c4c5[n-]c(cc6[nH+]c(cc1[n-]2)[C@H](C)/C6=C\C)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C.[Mg+2]
• InChI: InChI=1S/C55H67N4O5.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;/h13-14,18,20,22,26,28-30,36-37,41,51H,1,15-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p+1/b32-20+,33-22+,34-26+,40-14+;/t36-,37+,41+,51-;/m1./s1
• InChIKey: QTTAHIKOUCIKIS-AMRKEHQHSA-O
• XLogP: 11.31
• TPSA: 126.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.48
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 153438273) is magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is C=Cc1c(C)c2cc3[nH+]c(c4c5[n-]c(cc6[nH+]c(cc1[n-]2)[C@H](C)/C6=C\C)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The InChIKey is QTTAHIKOUCIKIS-AMRKEHQHSA-O. The full InChI is InChI=1S/C55H67N4O5.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;/h13-14,18,20,22,26,28-30,36-37,41,51H,1,15-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p+1/b32-20+,33-22+,34-26+,40-14+;/t36-,37+,41+,51-;/m1./s1.

What are the key properties of magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 889.48 g/mol, XLogP of 11.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,11E,12R,21S,22S)-16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 153438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).