magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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

C45H55MgN4O5- — CID 172675414

About magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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 172675414) has the molecular formula C45H55MgN4O5- and a molecular weight of 756.26 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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: 172675414
• Molecular Formula: C45H55MgN4O5-
• Molecular Weight: 756.26 g/mol
• Exact Mass: 755.40
• IUPAC Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C45H55N4O5.Mg/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32;/h11,18,20-23,27,31,41-42,47,51H,1,12-17,19H2,2-10H3;/q-3;+2/b24-18+,33-21-,34-20-,37-22-;/t27-,31-,41+,42?;/m0./s1
• InChIKey: PDJPUMMCTVDYMC-UHRBTVRCSA-N
• XLogP: 5.41
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.26
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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 172675414) is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCCC(C)C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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 PDJPUMMCTVDYMC-UHRBTVRCSA-N. The full InChI is InChI=1S/C45H55N4O5.Mg/c1-11-29-25(6)32-20-34-27(8)31(16-17-38(50)54-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(52)53-10)44(51)39-28(9)35(49-43(39)40)22-37-30(12-2)26(7)33(47-37)21-36(29)46-32;/h11,18,20-23,27,31,41-42,47,51H,1,12-17,19H2,2-10H3;/q-3;+2/b24-18+,33-21-,34-20-,37-22-;/t27-,31-,41+,42?;/m0./s1.

What are the key properties of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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 756.26 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 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-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-25-aza-7,23,24-triazanidahexacyclo[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 172675414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).