magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C35H34MgN4O6-2 — CID 162369662

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 162369662) has the molecular formula C35H34MgN4O6-2 and a molecular weight of 630.98 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 162369662
• Molecular Formula: C35H34MgN4O6-2
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.23
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: CCc1c(C=O)/c2[n-]/c1=C\c1[n-]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/[N-]/C(=C\c3[n-]c(c(C)c3C)/C=2)[C@@H](C)[C@@H]1CCC(=O)OC.[Mg+2]
• InChI: InChI=1S/C35H35N4O6.Mg/c1-8-19-21(14-40)27-12-23-16(3)15(2)22(36-23)11-24-17(4)20(9-10-28(41)44-6)32(38-24)30-31(35(43)45-7)34(42)29-18(5)25(39-33(29)30)13-26(19)37-27;/h11-14,17,20,31H,8-10H2,1-7H3,(H-,38,39,40,42);/q-3;+2/p-1/b24-11-,27-12-;/t17-,20-,31+;/m0./s1
• InChIKey: OOJOGRSXYWAOEW-XQTHPSEUSA-M
• XLogP: 2.78
• TPSA: 143.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 162369662) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c(C=O)/c2[n-]/c1=C\c1[n-]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/[N-]/C(=C\c3[n-]c(c(C)c3C)/C=2)[C@@H](C)[C@@H]1CCC(=O)OC.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is OOJOGRSXYWAOEW-XQTHPSEUSA-M. The full InChI is InChI=1S/C35H35N4O6.Mg/c1-8-19-21(14-40)27-12-23-16(3)15(2)22(36-23)11-24-17(4)20(9-10-28(41)44-6)32(38-24)30-31(35(43)45-7)34(42)29-18(5)25(39-33(29)30)13-26(19)37-27;/h11-14,17,20,31H,8-10H2,1-7H3,(H-,38,39,40,42);/q-3;+2/p-1/b24-11-,27-12-;/t17-,20-,31+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 630.98 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-16,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 162369662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).