magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C51H63MgN4O8- — CID 175679174

About magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 175679174) has the molecular formula C51H63MgN4O8- and a molecular weight of 884.39 g/mol. Its IUPAC name is magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 175679174
• Molecular Formula: C51H63MgN4O8-
• Molecular Weight: 884.39 g/mol
• Exact Mass: 883.45
• IUPAC Name: magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=CC1=C2/C=c3\[n-]/c(c(CC)c3C=O)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OCO)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[O-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CC.[Mg+2]
• InChI: InChI=1S/C51H64N4O8.Mg/c1-10-28(4)15-13-16-29(5)17-14-18-30(6)21-22-62-44(58)20-19-36-31(7)39-24-42-32(8)34(11-2)43(55(42)61)25-41-37(26-56)35(12-3)40(52-41)23-38-33(9)45-49(54-38)46(48(36)53-39)47(50(45)59)51(60)63-27-57;/h11,21,23-26,28-29,31,36,47,55,57H,2,10,12-20,22,27H2,1,3-9H3,(H-,53,54,56,59);/q-2;+2/p-1/b30-21+,39-24-,41-25-;/t28-,29+,31+,36+,47-;/m1./s1
• InChIKey: UENMEESOQXPXFS-QCXZNVNOSA-M
• XLogP: 6.47
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.39
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 175679174) is magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=CC1=C2/C=c3\[n-]/c(c(CC)c3C=O)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OCO)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[O-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CC.[Mg+2].

What is the InChIKey of magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is UENMEESOQXPXFS-QCXZNVNOSA-M. The full InChI is InChI=1S/C51H64N4O8.Mg/c1-10-28(4)15-13-16-29(5)17-14-18-30(6)21-22-62-44(58)20-19-36-31(7)39-24-42-32(8)34(11-2)43(55(42)61)25-41-37(26-56)35(12-3)40(52-41)23-38-33(9)45-49(54-38)46(48(36)53-39)47(50(45)59)51(60)63-27-57;/h11,21,23-26,28-29,31,36,47,55,57H,2,10,12-20,22,27H2,1,3-9H3,(H-,53,54,56,59);/q-2;+2/p-1/b30-21+,39-24-,41-25-;/t28-,29+,31+,36+,47-;/m1./s1.

What are the key properties of magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 884.39 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium hydroxymethyl (1Z,3R,9E,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-24-oxido-4-oxo-22-[3-oxo-3-[(E,7S,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 175679174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).