magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate

C55H75MgN5O5-2 — CID 166593784

About magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate

magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate (PubChem CID 166593784) has the molecular formula C55H75MgN5O5-2 and a molecular weight of 910.54 g/mol. Its IUPAC name is magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate
• PubChem CID: 166593784
• Molecular Formula: C55H75MgN5O5-2
• Molecular Weight: 910.54 g/mol
• Exact Mass: 909.56
• IUPAC Name: magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate
• SMILES: C=Cc1c(C)/c2[n-]/c1=C\[C@]13[N-]C(=C(CC)[C@@]1(C)N3)/C=c1\[n-]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1[N-]C(/C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C55H75N5O5.Mg/c1-13-38-35(8)41-28-42-36(9)39(24-25-46(61)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)50(57-42)48-49(53(63)64-12)52(62)47-37(10)43(58-51(47)48)29-44-40(14-2)54(11)55(59-44,60-54)30-45(38)56-41;/h13,26,28-33,36,39,42,49-50,60H,1,14-25,27H2,2-12H3;/q-4;+2/b34-26+,41-28-,43-29-,45-30-;/t32-,33-,36+,39+,42?,49-,50?,54-,55-;/m1./s1
• InChIKey: WNBGHAMJHSOQSW-AVURQELXSA-N
• XLogP: 7.87
• TPSA: 148.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.54
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate?

The IUPAC name of magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate (CID 166593784) is magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate.

What is the SMILES notation for magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate?

The canonical SMILES for magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate is C=Cc1c(C)/c2[n-]/c1=C\[C@]13[N-]C(=C(CC)[C@@]1(C)N3)/C=c1\[n-]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1[N-]C(/C=2)[C@@H](C)[C@@H]1CCC(=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 (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate?

The InChIKey is WNBGHAMJHSOQSW-AVURQELXSA-N. The full InChI is InChI=1S/C55H75N5O5.Mg/c1-13-38-35(8)41-28-42-36(9)39(24-25-46(61)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)50(57-42)48-49(53(63)64-12)52(62)47-37(10)43(58-51(47)48)29-44-40(14-2)54(11)55(59-44,60-54)30-45(38)56-41;/h13,26,28-33,36,39,42,49-50,60H,1,14-25,27H2,2-12H3;/q-4;+2/b34-26+,41-28-,43-29-,45-30-;/t32-,33-,36+,39+,42?,49-,50?,54-,55-;/m1./s1.

What are the key properties of magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate?

magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate has a molecular weight of 910.54 g/mol, XLogP of 7.87, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1R,2Z,6Z,9S,10S,13R,18Z,22R)-4-ethenyl-21-ethyl-5,9,22,25-tetramethyl-14-oxo-10-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23-aza-17,24,26,27-tetrazanidaheptacyclo[18.3.1.13,6.18,11.115,18.01,22.012,16]heptacosa-2,4,6,12(16),15(25),18,20-heptaene-13-carboxylate is sourced from PubChem (CID 166593784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).