magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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

C34H34MgN4O4-2 — CID 171715944

About magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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 171715944) has the molecular formula C34H34MgN4O4-2 and a molecular weight of 586.98 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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: 171715944
• Molecular Formula: C34H34MgN4O4-2
• Molecular Weight: 586.98 g/mol
• Exact Mass: 586.24
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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(CO)c3CC)=C\2)[C@@H](CC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C34H35N4O4.Mg/c1-8-18-15(4)22-11-23-16(5)19(9-2)31(37-23)29-30(34(41)42-7)33(40)28-17(6)24(38-32(28)29)12-26-20(10-3)21(14-39)27(36-26)13-25(18)35-22;/h8,11-13,16,19,30,39H,1,9-10,14H2,2-7H3,(H-,37,38,40);/q-3;+2/p-1/b23-11-,26-12-,27-13-;/t16-,19-,30+;/m0./s1
• InChIKey: ZWOLDQGRKITTBD-PFMADHPJSA-M
• XLogP: 3.25
• TPSA: 120.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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 171715944) is magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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(CO)c3CC)=C\2)[C@@H](CC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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 ZWOLDQGRKITTBD-PFMADHPJSA-M. The full InChI is InChI=1S/C34H35N4O4.Mg/c1-8-18-15(4)22-11-23-16(5)19(9-2)31(37-23)29-30(34(41)42-7)33(40)28-17(6)24(38-32(28)29)12-26-20(10-3)21(14-39)27(36-26)13-25(18)35-22;/h8,11-13,16,19,30,39H,1,9-10,14H2,2-7H3,(H-,37,38,40);/q-3;+2/p-1/b23-11-,26-12-,27-13-;/t16-,19-,30+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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 586.98 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11,22-diethyl-12-(hydroxymethyl)-17,21,26-trimethyl-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 171715944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).