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

C40H46MgN4O6-2 — CID 5496504

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

magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 5496504) has the molecular formula C40H46MgN4O6-2 and a molecular weight of 703.13 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 5496504
• Molecular Formula: C40H46MgN4O6-2
• Molecular Weight: 703.13 g/mol
• Exact Mass: 702.33
• IUPAC Name: magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
• SMILES: CC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4C3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OCC=C(C)C.[Mg+2]
• InChI: InChI=1S/C40H47N4O6.Mg/c1-10-24-19(4)26-17-31-33(23(8)45)21(6)28(42-31)15-27-20(5)25(11-12-32(46)50-14-13-18(2)3)37(43-27)35-36(40(48)49-9)39(47)34-22(7)29(44-38(34)35)16-30(24)41-26;/h13,15-17,19-20,24-25,36-37H,10-12,14H2,1-9H3,(H2-,41,42,45,47);/q-3;+2/p-1/b27-15-,30-16-;/t19-,20+,24-,25+,36-,37?;/m1./s1
• InChIKey: WDLDGAJADTUKNS-IGKBTSRISA-M
• XLogP: 5.74
• TPSA: 146.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.13
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 5496504) is magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

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

The canonical SMILES for magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is CC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4C3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OCC=C(C)C.[Mg+2].

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

The InChIKey is WDLDGAJADTUKNS-IGKBTSRISA-M. The full InChI is InChI=1S/C40H47N4O6.Mg/c1-10-24-19(4)26-17-31-33(23(8)45)21(6)28(42-31)15-27-20(5)25(11-12-32(46)50-14-13-18(2)3)37(43-27)35-36(40(48)49-9)39(47)34-22(7)29(44-38(34)35)16-30(24)41-26;/h13,15-17,19-20,24-25,36-37H,10-12,14H2,1-9H3,(H2-,41,42,45,47);/q-3;+2/p-1/b27-15-,30-16-;/t19-,20+,24-,25+,36-,37?;/m1./s1.

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

magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 703.13 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 5496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).