magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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

C32H30MgN4O3-2 — CID 162369717

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 162369717) has the molecular formula C32H30MgN4O3-2 and a molecular weight of 542.92 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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: 162369717
• Molecular Formula: C32H30MgN4O3-2
• Molecular Weight: 542.92 g/mol
• Exact Mass: 542.22
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3C)=C\2)[C@@H](C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C32H31N4O3.Mg/c1-9-19-17(6)23-11-22-15(4)16(5)29(35-22)27-28(32(38)39-8)31(37)26-18(7)24(36-30(26)27)10-20-13(2)14(3)21(33-20)12-25(19)34-23;/h9-12,15-16,28H,1H2,2-8H3,(H-,35,36,37);/q-3;+2/p-1/b20-10-,21-12-,22-11-;/t15-,16-,28+;/m0./s1
• InChIKey: QAPQVLGOKVRLGN-TUWCEFCOSA-M
• XLogP: 3.42
• TPSA: 99.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.92
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 162369717) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3C)=C\2)[C@@H](C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 QAPQVLGOKVRLGN-TUWCEFCOSA-M. The full InChI is InChI=1S/C32H31N4O3.Mg/c1-9-19-17(6)23-11-22-15(4)16(5)29(35-22)27-28(32(38)39-8)31(37)26-18(7)24(36-30(26)27)10-20-13(2)14(3)21(33-20)12-25(19)34-23;/h9-12,15-16,28H,1H2,2-8H3,(H-,35,36,37);/q-3;+2/p-1/b20-10-,21-12-,22-11-;/t15-,16-,28+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 542.92 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11,12,17,21,22,26-hexamethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[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 162369717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).