magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C51H67MgN4O5- — CID 72716036

About magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 72716036) has the molecular formula C51H67MgN4O5- and a molecular weight of 840.42 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 72716036
• Molecular Formula: C51H67MgN4O5-
• Molecular Weight: 840.42 g/mol
• Exact Mass: 839.50
• IUPAC Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\NC(C3=c4[n-]c(c(C)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C51H67N4O5.Mg/c1-12-28(4)17-15-18-29(5)19-16-20-30(6)23-24-60-44(56)22-21-37-33(9)40-25-38-31(7)35(13-2)42(52-38)26-39-32(8)36(14-3)43(53-39)27-41-34(10)45-49(55-41)46(48(37)54-40)47(50(45)57)51(58)59-11;/h13,23,25-29,33,37,47-48,54,57H,2,12,14-22,24H2,1,3-11H3;/q-3;+2/b30-23+,39-26-,40-25-,43-27-;/t28-,29-,33+,37+,47-,48?;/m1./s1
• InChIKey: RBOPYPCFCRCVKC-HHPOFRNASA-N
• XLogP: 6.46
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.42
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 72716036) is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[n-]c(c1C)/C=C1\NC(C3=c4[n-]c(c(C)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is RBOPYPCFCRCVKC-HHPOFRNASA-N. The full InChI is InChI=1S/C51H67N4O5.Mg/c1-12-28(4)17-15-18-29(5)19-16-20-30(6)23-24-60-44(56)22-21-37-33(9)40-25-38-31(7)35(13-2)42(52-38)26-39-32(8)36(14-3)43(53-39)27-41-34(10)45-49(55-41)46(48(37)54-40)47(50(45)57)51(58)59-11;/h13,23,25-29,33,37,47-48,54,57H,2,12,14-22,24H2,1,3-11H3;/q-3;+2/b30-23+,39-26-,40-25-,43-27-;/t28-,29-,33+,37+,47-,48?;/m1./s1.

What are the key properties of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 840.42 g/mol, XLogP of 6.46, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11-trimethyltridec-2-enoxy]propyl]-23-aza-7,24,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 72716036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).