magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C48H60MgN4O5-2 — CID 154702590

About magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 154702590) has the molecular formula C48H60MgN4O5-2 and a molecular weight of 797.34 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 154702590
• Molecular Formula: C48H60MgN4O5-2
• Molecular Weight: 797.34 g/mol
• Exact Mass: 796.44
• IUPAC Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(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)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@@H](C)CCCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C48H60N4O5.Mg/c1-11-14-16-26(4)17-15-18-27(5)21-22-57-41(53)20-19-34-30(8)37-23-35-28(6)32(12-2)39(49-35)24-36-29(7)33(13-3)40(50-36)25-38-31(9)42-46(52-38)43(45(34)51-37)44(47(42)54)48(55)56-10;/h12,21,23-26,30,34,44-45,54H,2,11,13-20,22H2,1,3-10H3;/q-4;+2/b27-21-,36-24-,37-23-,40-25-;/t26-,30-,34-,44+,45?;/m0./s1
• InChIKey: RNDQZGVEONCVRL-ACRYDDCXSA-N
• XLogP: 6.21
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.34
LogP ≤ 5	6.21
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,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 154702590) is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(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)c4=C(O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@@H](C)CCCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is RNDQZGVEONCVRL-ACRYDDCXSA-N. The full InChI is InChI=1S/C48H60N4O5.Mg/c1-11-14-16-26(4)17-15-18-27(5)21-22-57-41(53)20-19-34-30(8)37-23-35-28(6)32(12-2)39(49-35)24-36-29(7)33(13-3)40(50-36)25-38-31(9)42-46(52-38)43(45(34)51-37)44(47(42)54)48(55)56-10;/h12,21,23-26,30,34,44-45,54H,2,11,13-20,22H2,1,3-10H3;/q-4;+2/b27-21-,36-24-,37-23-,40-25-;/t26-,30-,34-,44+,45?;/m0./s1.

What are the key properties of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 797.34 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z,7S)-3,7-dimethylundec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 154702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).