magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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

C49H60MgN4O5-2 — CID 162369629

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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 162369629) has the molecular formula C49H60MgN4O5-2 and a molecular weight of 809.35 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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: 162369629
• Molecular Formula: C49H60MgN4O5-2
• Molecular Weight: 809.35 g/mol
• Exact Mass: 808.44
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)OC/C=C\CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C49H61N4O5.Mg/c1-11-33-29(6)36-24-38-31(8)35(21-22-42(54)58-23-16-14-13-15-19-28(5)20-17-18-27(3)4)46(52-38)44-45(49(56)57-10)48(55)43-32(9)39(53-47(43)44)26-41-34(12-2)30(7)37(51-41)25-40(33)50-36;/h11,14,16,24-28,31,35,45H,1,12-13,15,17-23H2,2-10H3,(H-,52,53,55);/q-3;+2/p-1/b16-14-,37-25-,38-24-,41-26-;/t28-,31-,35-,45+;/m0./s1
• InChIKey: CAKWHRXPRRUQEU-DJDYNWDVSA-M
• XLogP: 8.17
• TPSA: 126.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.35
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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 162369629) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)OC/C=C\CCC[C@H](C)CCCC(C)C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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 CAKWHRXPRRUQEU-DJDYNWDVSA-M. The full InChI is InChI=1S/C49H61N4O5.Mg/c1-11-33-29(6)36-24-38-31(8)35(21-22-42(54)58-23-16-14-13-15-19-28(5)20-17-18-27(3)4)46(52-38)44-45(49(56)57-10)48(55)43-32(9)39(53-47(43)44)26-41-34(12-2)30(7)37(51-41)25-40(33)50-36;/h11,14,16,24-28,31,35,45H,1,12-13,15,17-23H2,2-10H3,(H-,52,53,55);/q-3;+2/p-1/b16-14-,37-25-,38-24-,41-26-;/t28-,31-,35-,45+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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 809.35 g/mol, XLogP of 8.17, 16 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,19Z,21S,22S)-22-[3-[(Z,7R)-7,11-dimethyldodec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-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 162369629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).