magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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

C39H40MgN4O5-2 — CID 42626725

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 42626725) has the molecular formula C39H40MgN4O5-2 and a molecular weight of 669.08 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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: 42626725
• Molecular Formula: C39H40MgN4O5-2
• Molecular Weight: 669.08 g/mol
• Exact Mass: 668.29
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C/C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C39H41N4O5.Mg/c1-9-12-15-48-32(44)14-13-25-21(6)28-16-26-19(4)23(10-2)30(40-26)17-27-20(5)24(11-3)31(41-27)18-29-22(7)33-37(43-29)34(36(25)42-28)35(38(33)45)39(46)47-8;/h9-10,12,16-18,21,25,35H,2,11,13-15H2,1,3-8H3,(H-,42,43,45);/q-3;+2/p-1/b12-9+,27-17-,28-16-,31-18-;/t21-,25-,35+;/m0./s1
• InChIKey: ZLHKDFYDPCVJTB-VQOZUFGRSA-M
• XLogP: 4.56
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.08
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 42626725) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C/C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 ZLHKDFYDPCVJTB-VQOZUFGRSA-M. The full InChI is InChI=1S/C39H41N4O5.Mg/c1-9-12-15-48-32(44)14-13-25-21(6)28-16-26-19(4)23(10-2)30(40-26)17-27-20(5)24(11-3)31(41-27)18-29-22(7)33-37(43-29)34(36(25)42-28)35(38(33)45)39(46)47-8;/h9-10,12,16-18,21,25,35H,2,11,13-15H2,1,3-8H3,(H-,42,43,45);/q-3;+2/p-1/b12-9+,27-17-,28-16-,31-18-;/t21-,25-,35+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 669.08 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 42626725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).