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

C55H78MgN4O6-2 — CID 172908731

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

magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 172908731) has the molecular formula C55H78MgN4O6-2 and a molecular weight of 915.56 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 172908731
• Molecular Formula: C55H78MgN4O6-2
• Molecular Weight: 915.56 g/mol
• Exact Mass: 914.58
• IUPAC Name: magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• SMILES: CC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4C3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CC[C@@H](O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C55H79N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,47,51-52,61H,13-24,26H2,1-12H3,(H2-,56,57,60,62);/q-3;+2/p-1/b33-25+,42-27-,45-28-;/t31-,32-,34-,35+,39-,40+,47+,51-,52?;/m1./s1
• InChIKey: UGSFYYZWBOZQOV-MVYOGFIHSA-M
• XLogP: 10.95
• TPSA: 149.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.56
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 172908731) is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

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

The canonical SMILES for magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is CC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4C3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CC[C@@H](O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2].

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

The InChIKey is UGSFYYZWBOZQOV-MVYOGFIHSA-M. The full InChI is InChI=1S/C55H79N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,47,51-52,61H,13-24,26H2,1-12H3,(H2-,56,57,60,62);/q-3;+2/p-1/b33-25+,42-27-,45-28-;/t31-,32-,34-,35+,39-,40+,47+,51-,52?;/m1./s1.

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

magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 915.56 g/mol, XLogP of 10.95, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-[(3S)-3-hydroxy-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 172908731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).