magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

C42H46MgN4O6-2 — CID 138403226

About magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 138403226) has the molecular formula C42H46MgN4O6-2 and a molecular weight of 727.16 g/mol. Its IUPAC name is magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 138403226
• Molecular Formula: C42H46MgN4O6-2
• Molecular Weight: 727.16 g/mol
• Exact Mass: 726.33
• IUPAC Name: magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-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\O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C42H46N4O6.Mg/c1-9-12-21(4)15-16-52-35(48)14-13-27-23(6)30-17-29-22(5)25(10-2)32(43-29)19-34-28(20-47)26(11-3)33(44-34)18-31-24(7)36-40(46-31)37(39(27)45-30)38(41(36)49)42(50)51-8;/h10,15,17-20,23,27,38-39H,2,9,11-14,16H2,1,3-8H3,(H,47,49);/q-4;+2/b21-15-,30-17-,34-19-;/t23-,27-,38+,39?;/m0./s1
• InChIKey: ILZOJIXLOVUOTJ-VZRVKFHFSA-N
• XLogP: 3.52
• TPSA: 146.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.16
LogP ≤ 5	3.52
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 (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 138403226) is magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-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\O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(/C)CCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The InChIKey is ILZOJIXLOVUOTJ-VZRVKFHFSA-N. The full InChI is InChI=1S/C42H46N4O6.Mg/c1-9-12-21(4)15-16-52-35(48)14-13-27-23(6)30-17-29-22(5)25(10-2)32(43-29)19-34-28(20-47)26(11-3)33(44-34)18-31-24(7)36-40(46-31)37(39(27)45-30)38(41(36)49)42(50)51-8;/h10,15,17-20,23,27,38-39H,2,9,11-14,16H2,1,3-8H3,(H,47,49);/q-4;+2/b21-15-,30-17-,34-19-;/t23-,27-,38+,39?;/m0./s1.

What are the key properties of magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 727.16 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-[(Z)-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 138403226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).