magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate

C40H44MgN4O5-2 — CID 156583341

About magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate

magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate (PubChem CID 156583341) has the molecular formula C40H44MgN4O5-2 and a molecular weight of 685.12 g/mol. Its IUPAC name is magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 156583341
• Molecular Formula: C40H44MgN4O5-2
• Molecular Weight: 685.12 g/mol
• Exact Mass: 684.32
• IUPAC Name: magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-][C@@H]([C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C)[C@H]1c3[n-]c(c(C)c3C(=O)[C@@H]1C(=O)OC)/C=c1\[n-]/c(c(C)c1CC)=C\2.[Mg+2]
• InChI: InChI=1S/C40H45N4O5.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;/h10,14,16-18,22,26,35-37H,1,11-13,15H2,2-9H3,(H,44,46);/q-3;+2/p-1/b28-17-,29-16-,32-18-;/t22-,26-,35-,36+,37-;/m0./s1
• InChIKey: UBVDALQCXVEQAQ-WMRWELMXSA-M
• XLogP: 4.69
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.12
LogP ≤ 5	4.69
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate (CID 156583341) is magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate is C=Cc1c2[n-]c(c1C)/C=C1\[N-][C@@H]([C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C)[C@H]1c3[n-]c(c(C)c3C(=O)[C@@H]1C(=O)OC)/C=c1\[n-]/c(c(C)c1CC)=C\2.[Mg+2].

What is the InChIKey of magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

The InChIKey is UBVDALQCXVEQAQ-WMRWELMXSA-M. The full InChI is InChI=1S/C40H45N4O5.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;/h10,14,16-18,22,26,35-37H,1,11-13,15H2,2-9H3,(H,44,46);/q-3;+2/p-1/b28-17-,29-16-,32-18-;/t22-,26-,35-,36+,37-;/m0./s1.

What are the key properties of magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate?

magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate has a molecular weight of 685.12 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1S,2S,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-5,8(26),9,11,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 156583341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).