magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate

C36H38MgN4O5-2 — CID 155926581

About magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate

magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate (PubChem CID 155926581) has the molecular formula C36H38MgN4O5-2 and a molecular weight of 631.03 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate
• PubChem CID: 155926581
• Molecular Formula: C36H38MgN4O5-2
• Molecular Weight: 631.03 g/mol
• Exact Mass: 630.27
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate
• SMILES: C=Cc1c2[n-]c(c1C)CC1[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)OC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C36H39N4O5.Mg/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,14-15,18,22,25,32H,1,10-13H2,2-8H3,(H-,39,40,42);/q-3;+2/p-1/b24-14-,28-15-;/t18-,22-,25?,32+;/m0./s1
• InChIKey: SPLFOQXRGHRVAO-HUDIUWQJSA-M
• XLogP: 3.18
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.03
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate (CID 155926581) is magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate is C=Cc1c2[n-]c(c1C)CC1[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)OC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate?

The InChIKey is SPLFOQXRGHRVAO-HUDIUWQJSA-M. The full InChI is InChI=1S/C36H39N4O5.Mg/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,14-15,18,22,25,32H,1,10-13H2,2-8H3,(H-,39,40,42);/q-3;+2/p-1/b24-14-,28-15-;/t18-,22-,25?,32+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate?

magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate has a molecular weight of 631.03 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-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-octaene-3-carboxylate is sourced from PubChem (CID 155926581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).