magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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

C42H46MgN4O6-2 — CID 162639776

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 162639776) has the molecular formula C42H46MgN4O6-2 and a molecular weight of 727.16 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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: 162639776
• Molecular Formula: C42H46MgN4O6-2
• Molecular Weight: 727.16 g/mol
• Exact Mass: 726.33
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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: C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC/C(=C/O)CCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C42H47N4O6.Mg/c1-9-12-25(20-47)15-16-52-35(48)14-13-28-23(6)31-17-29-21(4)26(10-2)33(43-29)18-30-22(5)27(11-3)34(44-30)19-32-24(7)36-40(46-32)37(39(28)45-31)38(41(36)49)42(50)51-8;/h10,17-20,23,28,38H,2,9,11-16H2,1,3-8H3,(H2-,45,46,47,49);/q-3;+2/p-1/b25-20+,30-18-,31-17-,34-19-;/t23-,28-,38+;/m0./s1
• InChIKey: FWJJSZNKCLNXLJ-IARPLPAFSA-M
• XLogP: 5.61
• TPSA: 146.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.16
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 162639776) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OCC/C(=C/O)CCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 FWJJSZNKCLNXLJ-IARPLPAFSA-M. The full InChI is InChI=1S/C42H47N4O6.Mg/c1-9-12-25(20-47)15-16-52-35(48)14-13-28-23(6)31-17-29-21(4)26(10-2)33(43-29)18-30-22(5)27(11-3)34(44-30)19-32-24(7)36-40(46-32)37(39(28)45-31)38(41(36)49)42(50)51-8;/h10,17-20,23,28,38H,2,9,11-16H2,1,3-8H3,(H2-,45,46,47,49);/q-3;+2/p-1/b25-20+,30-18-,31-17-,34-19-;/t23-,28-,38+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 727.16 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 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)-16-ethenyl-11-ethyl-22-[3-[(3E)-3-(hydroxymethylidene)hexoxy]-3-oxopropyl]-12,17,21,26-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 162639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).