magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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

C38H42MgN4O5 — CID 172994684

About magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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 172994684) has the molecular formula C38H42MgN4O5 and a molecular weight of 659.08 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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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: 172994684
• Molecular Formula: C38H42MgN4O5
• Molecular Weight: 659.08 g/mol
• Exact Mass: 658.30
• IUPAC Name: magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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=CCOC(=O)CC[C@@H]1C2N/C(=C\c3[n-]c(c(C=C)c3C)/C=c3\[n-]/c(c(CC)c3C)=C\c3[nH]c4c(c3C)=C(O)[C@H](C(=O)OC)C=42)[C@H]1C.[Mg+2]
• InChI: InChI=1S/C38H42N4O5.Mg/c1-9-14-47-31(43)13-12-24-20(6)27-15-25-18(4)22(10-2)29(39-25)16-26-19(5)23(11-3)30(40-26)17-28-21(7)32-36(42-28)33(35(24)41-27)34(37(32)44)38(45)46-8;/h9-10,15-17,20,24,34-35,41-42,44H,1-2,11-14H2,3-8H3;/q-2;+2/b26-16+,27-15-,30-17-;/t20-,24-,34+,35?;/m0./s1
• InChIKey: PDWPDVNZPPJVFH-GQMLIQSMSA-N
• XLogP: 2.04
• TPSA: 128.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.08
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
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,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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 172994684) is magnesium methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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=CCOC(=O)CC[C@@H]1C2N/C(=C\c3[n-]c(c(C=C)c3C)/C=c3\[n-]/c(c(CC)c3C)=C\c3[nH]c4c(c3C)=C(O)[C@H](C(=O)OC)C=42)[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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 PDWPDVNZPPJVFH-GQMLIQSMSA-N. The full InChI is InChI=1S/C38H42N4O5.Mg/c1-9-14-47-31(43)13-12-24-20(6)27-15-25-18(4)22(10-2)29(39-25)16-26-19(5)23(11-3)30(40-26)17-28-21(7)32-36(42-28)33(35(24)41-27)34(37(32)44)38(45)46-8;/h9-10,15-17,20,24,34-35,41-42,44H,1-2,11-14H2,3-8H3;/q-2;+2/b26-16+,27-15-,30-17-;/t20-,24-,34+,35?;/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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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 659.08 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-oxo-3-prop-2-enoxypropyl)-7,23-diaza-24,25-diazanidahexacyclo[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 172994684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).