magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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

C42H48MgN4O6-2 — CID 137331583

About magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 137331583) has the molecular formula C42H48MgN4O6-2 and a molecular weight of 729.17 g/mol. Its IUPAC name is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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: 137331583
• Molecular Formula: C42H48MgN4O6-2
• Molecular Weight: 729.17 g/mol
• Exact Mass: 728.34
• IUPAC Name: magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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: CCC/C(C)=C/COC(=O)CC[C@@H]1/C2=C3/c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\c3[n-]c(c(C)c3CC)/C=C(\[N-]2)[C@H]1CO.[Mg+2]
• InChI: InChI=1S/C42H49N4O6.Mg/c1-9-12-21(4)15-16-52-35(48)14-13-27-28(20-47)34-18-30-23(6)25(10-2)32(44-30)17-29-22(5)26(11-3)33(43-29)19-31-24(7)36-40(45-31)37(39(27)46-34)38(41(36)49)42(50)51-8;/h15,17-19,27-28,38,47H,9-14,16,20H2,1-8H3,(H-,45,46,49);/q-3;+2/p-1/b21-15+,29-17-,33-19-,34-18-;/t27-,28-,38+;/m0./s1
• InChIKey: IIZVVWJYNMRHOE-DICDSJLYSA-M
• XLogP: 4.62
• TPSA: 146.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.17
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 137331583) is magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 CCC/C(C)=C/COC(=O)CC[C@@H]1/C2=C3/c4[n-]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[n-]/c(c(C)c3CC)=C\c3[n-]c(c(C)c3CC)/C=C(\[N-]2)[C@H]1CO.[Mg+2].

What is the InChIKey of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 IIZVVWJYNMRHOE-DICDSJLYSA-M. The full InChI is InChI=1S/C42H49N4O6.Mg/c1-9-12-21(4)15-16-52-35(48)14-13-27-28(20-47)34-18-30-23(6)25(10-2)32(44-30)17-29-22(5)26(11-3)33(43-29)19-31-24(7)36-40(45-31)37(39(27)46-34)38(41(36)49)42(50)51-8;/h15,17-19,27-28,38,47H,9-14,16,20H2,1-8H3,(H-,45,46,49);/q-3;+2/p-1/b21-15+,29-17-,33-19-,34-18-;/t27-,28-,38+;/m0./s1.

What are the key properties of magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 729.17 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-21-(hydroxymethyl)-12,17,26-trimethyl-22-[3-[(E)-3-methylhex-2-enoxy]-3-oxopropyl]-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 137331583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).