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

C40H46MgN4O5-2 — CID 138403201

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

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 138403201) has the molecular formula C40H46MgN4O5-2 and a molecular weight of 687.14 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 138403201
• Molecular Formula: C40H46MgN4O5-2
• Molecular Weight: 687.14 g/mol
• Exact Mass: 686.33
• IUPAC Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-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)OCCC(C)C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C40H46N4O5.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;/h10,16-19,22,26,36-37,46H,1,11-15H2,2-9H3;/q-4;+2/b28-17-,29-16-,32-18-;/t22-,26-,36+,37?;/m0./s1
• InChIKey: VRWODTKVTHMCKI-TZCFPLFISA-N
• XLogP: 3.32
• TPSA: 129.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.14
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 138403201) is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

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

The canonical SMILES for magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-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)OCCC(C)C)[C@@H]1C.[Mg+2].

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

The InChIKey is VRWODTKVTHMCKI-TZCFPLFISA-N. The full InChI is InChI=1S/C40H46N4O5.Mg/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27;/h10,16-19,22,26,36-37,46H,1,11-15H2,2-9H3;/q-4;+2/b28-17-,29-16-,32-18-;/t22-,26-,36+,37?;/m0./s1.

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

magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 687.14 g/mol, XLogP of 3.32, 9 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)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 138403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).