magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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

C40H41MgN4O6- — CID 175679105

About magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 175679105) has the molecular formula C40H41MgN4O6- and a molecular weight of 698.10 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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: 175679105
• Molecular Formula: C40H41MgN4O6-
• Molecular Weight: 698.10 g/mol
• Exact Mass: 697.29
• IUPAC Name: magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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=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=O)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C40H42N4O6.Mg/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27;/h9,13,15-18,21,25,36H,1,10-12,14H2,2-8H3,(H2,43,44,45,47);/q-2;+2/p-1/b28-15-,32-17-;/t21-,25-,36+;/m0./s1
• InChIKey: IZPSPPZXPAHGOV-XUVGBCFDSA-M
• XLogP: 3.67
• TPSA: 141.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.10
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 175679105) is magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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=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=O)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 IZPSPPZXPAHGOV-XUVGBCFDSA-M. The full InChI is InChI=1S/C40H42N4O6.Mg/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27;/h9,13,15-18,21,25,36H,1,10-12,14H2,2-8H3,(H2,43,44,45,47);/q-2;+2/p-1/b28-15-,32-17-;/t21-,25-,36+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 698.10 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9E,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-23-aza-7,24,25-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 175679105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).