magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid

C32H30MgN4O4-2 — CID 134163607

About magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid

magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid (PubChem CID 134163607) has the molecular formula C32H30MgN4O4-2 and a molecular weight of 558.92 g/mol. Its IUPAC name is magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid.

Molecular Properties

• Compound Name: magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid
• PubChem CID: 134163607
• Molecular Formula: C32H30MgN4O4-2
• Molecular Weight: 558.92 g/mol
• Exact Mass: 558.21
• IUPAC Name: magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4C(=O)[C@@H]3C(=O)O)=C\c3[n-]c(/c(=C/O)c3C)=C\2)[C@@H](CC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C32H30N4O4.Mg/c1-7-17-13(3)20-9-22-14(4)18(8-2)29(35-22)27-28(32(39)40)31(38)26-16(6)23(36-30(26)27)10-21-15(5)19(12-37)25(34-21)11-24(17)33-20;/h7,9-12,14,18,28-29H,1,8H2,2-6H3,(H,37,38)(H,39,40);/q-4;+2/b22-9-,25-11-;/t14-,18-,28+,29?;/m0./s1
• InChIKey: YVKSDOAWKCRGIV-CLVXGRHTSA-N
• XLogP: 1.52
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.92
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid?

The IUPAC name of magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid (CID 134163607) is magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid.

What is the SMILES notation for magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid?

The canonical SMILES for magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid is C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4C(=O)[C@@H]3C(=O)O)=C\c3[n-]c(/c(=C/O)c3C)=C\2)[C@@H](CC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid?

The InChIKey is YVKSDOAWKCRGIV-CLVXGRHTSA-N. The full InChI is InChI=1S/C32H30N4O4.Mg/c1-7-17-13(3)20-9-22-14(4)18(8-2)29(35-22)27-28(32(39)40)31(38)26-16(6)23(36-30(26)27)10-21-15(5)19(12-37)25(34-21)11-24(17)33-20;/h7,9-12,14,18,28-29H,1,8H2,2-6H3,(H,37,38)(H,39,40);/q-4;+2/b22-9-,25-11-;/t14-,18-,28+,29?;/m0./s1.

What are the key properties of magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid?

magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid has a molecular weight of 558.92 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (3R,8Z,12E,13Z,19Z,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylic acid is sourced from PubChem (CID 134163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).