magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate

C55H67MgN4O6- — CID 122706031

About magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate

magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate (PubChem CID 122706031) has the molecular formula C55H67MgN4O6- and a molecular weight of 904.47 g/mol. Its IUPAC name is magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate.

Molecular Properties

• Compound Name: magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate
• PubChem CID: 122706031
• Molecular Formula: C55H67MgN4O6-
• Molecular Weight: 904.47 g/mol
• Exact Mass: 903.49
• IUPAC Name: magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate
• SMILES: CC[C@H]1c2cc3[n-]c4c(c5nc(cc6[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(=O)OC)=C([O-])c4c3C.[Mg+2]
• InChI: InChI=1S/C55H70N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40H,13-16,18,20,22-24,26H2,1-12H3,(H3,56,57,58,59,60,62,63);/q;+2/p-3/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+;/m1./s1
• InChIKey: AGQZJXZOTNHFDH-KHPXXVTNSA-K
• XLogP: 11.38
• TPSA: 146.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.47
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate (CID 122706031) is magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate.

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

The canonical SMILES for magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate is CC[C@H]1c2cc3[n-]c4c(c5nc(cc6[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(=O)OC)=C([O-])c4c3C.[Mg+2].

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

The InChIKey is AGQZJXZOTNHFDH-KHPXXVTNSA-K. The full InChI is InChI=1S/C55H70N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40H,13-16,18,20,22-24,26H2,1-12H3,(H3,56,57,58,59,60,62,63);/q;+2/p-3/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+;/m1./s1.

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

magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate has a molecular weight of 904.47 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),13,15,17,19-decaen-4-olate is sourced from PubChem (CID 122706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).