magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid

C35H34MgN4O6-2 — CID 166593854

About magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid

magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid (PubChem CID 166593854) has the molecular formula C35H34MgN4O6-2 and a molecular weight of 630.98 g/mol. Its IUPAC name is magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid
• PubChem CID: 166593854
• Molecular Formula: C35H34MgN4O6-2
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.23
• IUPAC Name: magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid
• 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)c3CC)=C\2)[C@@H](CC(O)C(=O)O)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C35H36N4O6.Mg/c1-8-18-14(3)21-11-23-16(5)20(10-27(40)34(42)43)31(38-23)29-30(35(44)45-7)33(41)28-17(6)24(39-32(28)29)13-26-19(9-2)15(4)22(37-26)12-25(18)36-21;/h8,11-13,16,20,27,30,40H,1,9-10H2,2-7H3,(H3,38,39,41,42,43);/q-2;+2/p-2/b22-12-,23-11-,26-13-;/t16-,20-,27?,30+;/m0./s1
• InChIKey: HTXPERVSAHAYQA-XITBXKSDSA-L
• XLogP: 2.49
• TPSA: 157.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid?

The IUPAC name of magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid (CID 166593854) is magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid.

What is the SMILES notation for magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid?

The canonical SMILES for magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid 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)c3CC)=C\2)[C@@H](CC(O)C(=O)O)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid?

The InChIKey is HTXPERVSAHAYQA-XITBXKSDSA-L. The full InChI is InChI=1S/C35H36N4O6.Mg/c1-8-18-14(3)21-11-23-16(5)20(10-27(40)34(42)43)31(38-23)29-30(35(44)45-7)33(41)28-17(6)24(39-32(28)29)13-26-19(9-2)15(4)22(37-26)12-25(18)36-21;/h8,11-13,16,20,27,30,40H,1,9-10H2,2-7H3,(H3,38,39,41,42,43);/q-2;+2/p-2/b22-12-,23-11-,26-13-;/t16-,20-,27?,30+;/m0./s1.

What are the key properties of magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid?

magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid has a molecular weight of 630.98 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 166593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).