magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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

C37H40MgN4O5-2 — CID 176530181

About magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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 176530181) has the molecular formula C37H40MgN4O5-2 and a molecular weight of 645.06 g/mol. Its IUPAC name is magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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: 176530181
• Molecular Formula: C37H40MgN4O5-2
• Molecular Weight: 645.06 g/mol
• Exact Mass: 644.29
• IUPAC Name: magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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](CC[C@]2(OC)CO2)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C37H40N4O5.Mg/c1-9-21-17(3)24-13-26-19(5)23(11-12-37(45-8)16-46-37)33(40-26)31-32(36(43)44-7)35(42)30-20(6)27(41-34(30)31)15-29-22(10-2)18(4)25(39-29)14-28(21)38-24;/h9,13-15,19,23,32-33,42H,1,10-12,16H2,2-8H3;/q-4;+2/b25-14-,26-13-,29-15-;/t19-,23-,32+,33?,37+;/m0./s1
• InChIKey: LCLQLXNTIWIHMP-ZTELPAFRSA-N
• XLogP: 2.10
• TPSA: 124.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.06
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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 176530181) is magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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](CC[C@]2(OC)CO2)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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 LCLQLXNTIWIHMP-ZTELPAFRSA-N. The full InChI is InChI=1S/C37H40N4O5.Mg/c1-9-21-17(3)24-13-26-19(5)23(11-12-37(45-8)16-46-37)33(40-26)31-32(36(43)44-7)35(42)30-20(6)27(41-34(30)31)15-29-22(10-2)18(4)25(39-29)14-28(21)38-24;/h9,13-15,19,23,32-33,42H,1,10-12,16H2,2-8H3;/q-4;+2/b25-14-,26-13-,29-15-;/t19-,23-,32+,33?,37+;/m0./s1.

What are the key properties of magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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 645.06 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,9Z,13E,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-[2-[(2R)-2-methoxyoxiran-2-yl]ethyl]-12,17,21,26-tetramethyl-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 176530181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).