magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate

C39H46MgN4O5-2 — CID 139592133

About magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate

magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate (PubChem CID 139592133) has the molecular formula C39H46MgN4O5-2 and a molecular weight of 675.12 g/mol. Its IUPAC name is magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate
• PubChem CID: 139592133
• Molecular Formula: C39H46MgN4O5-2
• Molecular Weight: 675.12 g/mol
• Exact Mass: 674.33
• IUPAC Name: magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate
• SMILES: CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@@H]1C)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C39H46N4O5.Mg/c1-10-24-21(6)28-15-26-19(4)20(5)27(40-26)16-29-22(7)25(11-12-32(44)48-14-13-18(2)3)36(42-29)34-35(39(46)47-9)38(45)33-23(8)30(43-37(33)34)17-31(24)41-28;/h13,15-17,19,22,25,35-36,38,45H,10-12,14H2,1-9H3;/q-4;+2/b26-15-,29-16-,30-17-;/t19-,22-,25-,35+,36?,38-;/m0./s1
• InChIKey: GQZRMAWJSBCOAW-XBWTUWFLSA-N
• XLogP: 5.05
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.12
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate (CID 139592133) is magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate is CCc1c2[n-]c(c1C)/C=C1\[N-]C(=C(C)[C@@H]1C)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4[C@H](O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate?

The InChIKey is GQZRMAWJSBCOAW-XBWTUWFLSA-N. The full InChI is InChI=1S/C39H46N4O5.Mg/c1-10-24-21(6)28-15-26-19(4)20(5)27(40-26)16-29-22(7)25(11-12-32(44)48-14-13-18(2)3)36(42-29)34-35(39(46)47-9)38(45)33-23(8)30(43-37(33)34)17-31(24)41-28;/h13,15-17,19,22,25,35-36,38,45H,10-12,14H2,1-9H3;/q-4;+2/b26-15-,29-16-,30-17-;/t19-,22-,25-,35+,36?,38-;/m0./s1.

What are the key properties of magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate?

magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate has a molecular weight of 675.12 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,4R,8Z,14Z,16S,19Z,21S,22S)-11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,17,19-octaene-3-carboxylate is sourced from PubChem (CID 139592133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).