magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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

C40H41MgN4O7- — CID 175679278

About magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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 175679278) has the molecular formula C40H41MgN4O7- and a molecular weight of 714.09 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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: 175679278
• Molecular Formula: C40H41MgN4O7-
• Molecular Weight: 714.09 g/mol
• Exact Mass: 713.28
• IUPAC Name: magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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)c3C(C)O)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C40H42N4O7.Mg/c1-9-23-19(4)26-14-27-20(5)24(10-11-32(47)51-13-12-18(2)3)37(43-27)35-36(40(49)50-8)39(48)33-21(6)28(44-38(33)35)15-31-34(22(7)46)25(17-45)30(42-31)16-29(23)41-26;/h9,12,14-17,20,22,24,36,46H,1,10-11,13H2,2-8H3,(H2,43,44,45,48);/q-2;+2/p-1/b27-14-,30-16-;/t20-,22?,24-,36+;/m0./s1
• InChIKey: DXPRRLBLUHLLPZ-IXJSOBENSA-M
• XLogP: 3.16
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.09
LogP ≤ 5	3.16
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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 175679278) is magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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)c3C(C)O)=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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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 DXPRRLBLUHLLPZ-IXJSOBENSA-M. The full InChI is InChI=1S/C40H42N4O7.Mg/c1-9-23-19(4)26-14-27-20(5)24(10-11-32(47)51-13-12-18(2)3)37(43-27)35-36(40(49)50-8)39(48)33-21(6)28(44-38(33)35)15-31-34(22(7)46)25(17-45)30(42-31)16-29(23)41-26;/h9,12,14-17,20,22,24,36,46H,1,10-11,13H2,2-8H3,(H2,43,44,45,48);/q-2;+2/p-1/b27-14-,30-16-;/t20-,22?,24-,36+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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 714.09 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9E,13E,19Z,21S,22S)-16-ethenyl-12-formyl-11-(1-hydroxyethyl)-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 175679278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).