magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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

C42H48MgN4O5-2 — CID 162369671

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 162369671) has the molecular formula C42H48MgN4O5-2 and a molecular weight of 713.17 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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: 162369671
• Molecular Formula: C42H48MgN4O5-2
• Molecular Weight: 713.17 g/mol
• Exact Mass: 712.35
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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: COC(=O)[C@H]1C(=O)c2c3[n-]c(c2C)/C=c2\[n-]/c(cc2C)=C\c2[n-]c(c(C)c2C)/C=C2\[N-]/C(=C\31)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]2C.[Mg+2]
• InChI: InChI=1S/C42H49N4O5.Mg/c1-21(2)11-10-12-22(3)15-16-51-35(47)14-13-29-26(7)33-20-32-25(6)24(5)31(44-32)18-28-17-23(4)30(43-28)19-34-27(8)36-40(46-34)37(39(29)45-33)38(41(36)48)42(49)50-9;/h15,17-21,26,29,38H,10-14,16H2,1-9H3,(H-,45,46,48);/q-3;+2/p-1/b22-15-,28-18-,30-19-,33-20-;/t26-,29-,38+;/m0./s1
• InChIKey: JWVYQIPWYFTFCJ-GGHMQOEFSA-M
• XLogP: 5.86
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.17
LogP ≤ 5	5.86
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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 162369671) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 COC(=O)[C@H]1C(=O)c2c3[n-]c(c2C)/C=c2\[n-]/c(cc2C)=C\c2[n-]c(c(C)c2C)/C=C2\[N-]/C(=C\31)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]2C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 JWVYQIPWYFTFCJ-GGHMQOEFSA-M. The full InChI is InChI=1S/C42H49N4O5.Mg/c1-21(2)11-10-12-22(3)15-16-51-35(47)14-13-29-26(7)33-20-32-25(6)24(5)31(44-32)18-28-17-23(4)30(43-28)19-34-27(8)36-40(46-34)37(39(29)45-33)38(41(36)48)42(49)50-9;/h15,17-21,26,29,38H,10-14,16H2,1-9H3,(H-,45,46,48);/q-3;+2/p-1/b22-15-,28-18-,30-19-,33-20-;/t26-,29-,38+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 713.17 g/mol, XLogP of 5.86, 10 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-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16,17,21,26-pentamethyl-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 162369671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).