magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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

C55H80MgN4O6-2 — CID 42627362

About magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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 42627362) has the molecular formula C55H80MgN4O6-2 and a molecular weight of 917.57 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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: 42627362
• Molecular Formula: C55H80MgN4O6-2
• Molecular Weight: 917.57 g/mol
• Exact Mass: 916.59
• IUPAC Name: magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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]3CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C55H80N4O6.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;/h27-35,38-40,51-52,60,62H,13-26H2,1-12H3;/q-4;+2/b41-29-,42-27-,45-28-;/t31-,32-,33?,34+,35-,38?,39+,40-,51+,52?;/m0./s1
• InChIKey: AFCHZEUCOCKXNX-ZAIWOHKESA-N
• XLogP: 11.09
• 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	917.57
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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 42627362) is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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]3CCC(=O)OCCC(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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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 AFCHZEUCOCKXNX-ZAIWOHKESA-N. The full InChI is InChI=1S/C55H80N4O6.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;/h27-35,38-40,51-52,60,62H,13-26H2,1-12H3;/q-4;+2/b41-29-,42-27-,45-28-;/t31-,32-,33?,34+,35-,38?,39+,40-,51+,52?;/m0./s1.

What are the key properties of magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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 917.57 g/mol, XLogP of 11.09, 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)-11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propyl]-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 42627362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).