magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C37H38MgN4O6 — CID 172675457

About magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 172675457) has the molecular formula C37H38MgN4O6 and a molecular weight of 659.04 g/mol. Its IUPAC name is magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 172675457
• Molecular Formula: C37H38MgN4O6
• Molecular Weight: 659.04 g/mol
• Exact Mass: 658.26
• IUPAC Name: magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(c4C)/C=c3\[nH]/c(c(C=O)c3CC)=C\2)[C@@H](CCC(=O)OCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C37H40N4O6.Mg/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)47-10-3)34(40-25)32-33(37(45)46-7)36(44)31-19(6)26(41-35(31)32)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24;/h8,13-16,18,22,34H,1,9-12H2,2-7H3,(H4,38,39,40,41,42,44,45);/q;+2/p-2/t18-,22-,34?;/m0./s1
• InChIKey: GKJKIYZFGPUHSJ-QAAZSCCASA-L
• XLogP: 4.04
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.04
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 172675457) is magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(c4C)/C=c3\[nH]/c(c(C=O)c3CC)=C\2)[C@@H](CCC(=O)OCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is GKJKIYZFGPUHSJ-QAAZSCCASA-L. The full InChI is InChI=1S/C37H40N4O6.Mg/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)47-10-3)34(40-25)32-33(37(45)46-7)36(44)31-19(6)26(41-35(31)32)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24;/h8,13-16,18,22,34H,1,9-12H2,2-7H3,(H4,38,39,40,41,42,44,45);/q;+2/p-2/t18-,22-,34?;/m0./s1.

What are the key properties of magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 659.04 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (9Z,13Z,19Z,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,25-diaza-23,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 172675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).