magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid

C35H38MgN4O6-2 — CID 119025610

About magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid

magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid (PubChem CID 119025610) has the molecular formula C35H38MgN4O6-2 and a molecular weight of 635.02 g/mol. Its IUPAC name is magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid
• PubChem CID: 119025610
• Molecular Formula: C35H38MgN4O6-2
• Molecular Weight: 635.02 g/mol
• Exact Mass: 634.27
• IUPAC Name: magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid
• SMILES: CC[C@H]1/C2=C/c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[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)O.[Mg+2]
• InChI: InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,38,39,41,42,43);/q-2;+2/p-2/b21-13-,22-11-,25-12-;/t14-,15+,18?,19-,20+,31-;/m1./s1
• InChIKey: AXRSJSGTODHJKR-HPLBTEPQSA-L
• XLogP: 5.88
• TPSA: 157.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	5.88
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,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid?

The IUPAC name of magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid (CID 119025610) is magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid.

What is the SMILES notation for magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid?

The canonical SMILES for magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid is CC[C@H]1/C2=C/c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[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)O.[Mg+2].

What is the InChIKey of magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid?

The InChIKey is AXRSJSGTODHJKR-HPLBTEPQSA-L. The full InChI is InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,38,39,41,42,43);/q-2;+2/p-2/b21-13-,22-11-,25-12-;/t14-,15+,18?,19-,20+,31-;/m1./s1.

What are the key properties of magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid?

magnesium 3-[(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid has a molecular weight of 635.02 g/mol, XLogP of 5.88, 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,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-(1-hydroxyethyl)-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),9,13,15,17,19-octaen-22-yl]propanoic acid is sourced from PubChem (CID 119025610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).