magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate

C53H71MgN4O5-3 — CID 162639652

About magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate

magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate (PubChem CID 162639652) has the molecular formula C53H71MgN4O5-3 and a molecular weight of 868.48 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate
• PubChem CID: 162639652
• Molecular Formula: C53H71MgN4O5-3
• Molecular Weight: 868.48 g/mol
• Exact Mass: 867.53
• IUPAC Name: magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate
• SMILES: [CH2-]Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)Cc3[n-]c(c(C)c3CC)C2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C53H72N4O5.Mg/c1-12-15-18-30(4)19-16-20-31(5)21-17-22-32(6)25-26-62-46(58)24-23-39-35(9)42-27-40-33(7)37(13-2)44(54-40)28-41-34(8)38(14-3)45(55-41)29-43-36(10)47-51(57-43)48(50(39)56-42)49(52(47)59)53(60)61-11;/h25,27,30-31,35,39,49H,2,12-24,26,28-29H2,1,3-11H3,(H-,56,57,59);/q-4;+2/p-1/b32-25+,42-27-;/t30-,31-,35+,39+,49-;/m1./s1
• InChIKey: VQKMFTWJKMLOAY-RIJLYONYSA-M
• XLogP: 10.99
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.48
LogP ≤ 5	10.99
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate (CID 162639652) is magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate is [CH2-]Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)Cc3[n-]c(c(C)c3CC)C2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate?

The InChIKey is VQKMFTWJKMLOAY-RIJLYONYSA-M. The full InChI is InChI=1S/C53H72N4O5.Mg/c1-12-15-18-30(4)19-16-20-31(5)21-17-22-32(6)25-26-62-46(58)24-23-39-35(9)42-27-40-33(7)37(13-2)44(54-40)28-41-34(8)38(14-3)45(55-41)29-43-36(10)47-51(57-43)48(50(39)56-42)49(52(47)59)53(60)61-11;/h25,27,30-31,35,39,49H,2,12-24,26,28-29H2,1,3-11H3,(H-,56,57,59);/q-4;+2/p-1/b32-25+,42-27-;/t30-,31-,35+,39+,49-;/m1./s1.

What are the key properties of magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate?

magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate has a molecular weight of 868.48 g/mol, XLogP of 10.99, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,19Z,21S,22S)-11-ethyl-16-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethylpentadec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),10,12,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 162639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).