magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C50H60MgN4O6 — CID 10169754

About magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 10169754) has the molecular formula C50H60MgN4O6 and a molecular weight of 837.36 g/mol. Its IUPAC name is magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 10169754
• Molecular Formula: C50H60MgN4O6
• Molecular Weight: 837.36 g/mol
• Exact Mass: 836.44
• IUPAC Name: magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
• SMILES: CC[C@H]1c2cc3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Mg+2]
• InChI: InChI=1S/C50H61N4O6.Mg/c1-12-34-29(6)36-25-41-43(33(10)55)31(8)38(52-41)23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)24-40(34)51-36;/h15,17,21,23-25,29-30,34-35,46H,12-14,16,18-20,22H2,1-11H3,(H-,51,52,53,54,55,57);/q-1;+2/p-1/b27-17+,28-21+;/t29-,30+,34-,35+,46-;/m1./s1
• InChIKey: LBFZDLSSFAFBOT-MIZDVQABSA-M
• XLogP: 10.39
• TPSA: 140.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.36
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 10169754) is magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is CC[C@H]1c2cc3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

The InChIKey is LBFZDLSSFAFBOT-MIZDVQABSA-M. The full InChI is InChI=1S/C50H61N4O6.Mg/c1-12-34-29(6)36-25-41-43(33(10)55)31(8)38(52-41)23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)24-40(34)51-36;/h15,17,21,23-25,29-30,34-35,46H,12-14,16,18-20,22H2,1-11H3,(H-,51,52,53,54,55,57);/q-1;+2/p-1/b27-17+,28-21+;/t29-,30+,34-,35+,46-;/m1./s1.

What are the key properties of magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 837.36 g/mol, XLogP of 10.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 10169754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).