magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate

C50H61MgN4O4- — CID 122706635

About magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate

magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate (PubChem CID 122706635) has the molecular formula C50H61MgN4O4- and a molecular weight of 806.37 g/mol. Its IUPAC name is magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate.

Molecular Properties

• Compound Name: magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate
• PubChem CID: 122706635
• Molecular Formula: C50H61MgN4O4-
• Molecular Weight: 806.37 g/mol
• Exact Mass: 805.45
• IUPAC Name: magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate
• SMILES: CCCC1=C(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(CC)c6C([O-])=C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3C(C)O.[Mg+2]
• InChI: InChI=1S/C50H62N4O4.Mg/c1-11-15-36-31(7)39-26-44-47(34(10)55)33(9)41(52-44)25-40-32(8)37(20-21-46(57)58-23-22-30(6)19-14-18-29(5)17-13-16-28(3)4)49(53-40)38-24-45(56)48-35(12-2)42(54-50(38)48)27-43(36)51-39;/h16,18,22,24-27,32,34,37,55H,11-15,17,19-21,23H2,1-10H3,(H-2,51,52,53,54,56);/q-2;+2/p-1/b29-18+,30-22+;/t32-,34?,37-;/m0./s1
• InChIKey: GDHUHMUPRCOCNV-YLRNJHRSSA-M
• XLogP: 10.65
• TPSA: 123.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.37
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate?

The IUPAC name of magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate (CID 122706635) is magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate.

What is the SMILES notation for magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate?

The canonical SMILES for magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate is CCCC1=C(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(CC)c6C([O-])=C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3C(C)O.[Mg+2].

What is the InChIKey of magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate?

The InChIKey is GDHUHMUPRCOCNV-YLRNJHRSSA-M. The full InChI is InChI=1S/C50H62N4O4.Mg/c1-11-15-36-31(7)39-26-44-47(34(10)55)33(9)41(52-44)25-40-32(8)37(20-21-46(57)58-23-22-30(6)19-14-18-29(5)17-13-16-28(3)4)49(53-40)38-24-45(56)48-35(12-2)42(54-50(38)48)27-43(36)51-39;/h16,18,22,24-27,32,34,37,55H,11-15,17,19-21,23H2,1-10H3,(H-2,51,52,53,54,56);/q-2;+2/p-1/b29-18+,30-22+;/t32-,34?,37-;/m0./s1.

What are the key properties of magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate?

magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate has a molecular weight of 806.37 g/mol, XLogP of 10.65, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-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),11,13,15,17,19-undecaen-4-olate is sourced from PubChem (CID 122706635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).