magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate

C45H54MgN4O5-2 — CID 162368858

About magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate

magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate (PubChem CID 162368858) has the molecular formula C45H54MgN4O5-2 and a molecular weight of 755.25 g/mol. Its IUPAC name is magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate
• PubChem CID: 162368858
• Molecular Formula: C45H54MgN4O5-2
• Molecular Weight: 755.25 g/mol
• Exact Mass: 754.40
• IUPAC Name: magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate
• SMILES: CCc1c2[n-]c(c1C)/C=c1\[n-]/c(c(C)c1CC)=C\C1=C(C)[C@H](CCC(=O)OC/C=C(\C)CCCC(C)C)C([N-]1)C1=c3[n-]/c(c(C)c3C(=O)[C@@H]1C(=O)OC)=C\2.[Mg+2]
• InChI: InChI=1S/C45H55N4O5.Mg/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32;/h18,20-23,31,41-42H,11-17,19H2,1-10H3,(H-,46,47,51);/q-3;+2/p-1/b24-18+,32-20-;/t31-,41+,42?;/m0./s1
• InChIKey: PAMPYFBJUSTFNL-XUKWOOFJSA-M
• XLogP: 4.56
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.25
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 (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate (CID 162368858) is magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate is CCc1c2[n-]c(c1C)/C=c1\[n-]/c(c(C)c1CC)=C\C1=C(C)[C@H](CCC(=O)OC/C=C(\C)CCCC(C)C)C([N-]1)C1=c3[n-]/c(c(C)c3C(=O)[C@@H]1C(=O)OC)=C\2.[Mg+2].

What is the InChIKey of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The InChIKey is PAMPYFBJUSTFNL-XUKWOOFJSA-M. The full InChI is InChI=1S/C45H55N4O5.Mg/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32;/h18,20-23,31,41-42H,11-17,19H2,1-10H3,(H-,46,47,51);/q-3;+2/p-1/b24-18+,32-20-;/t31-,41+,42?;/m0./s1.

What are the key properties of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate has a molecular weight of 755.25 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate is sourced from PubChem (CID 162368858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).