magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid

C34H34MgN4O6-2 — CID 155920476

About magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid

magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid (PubChem CID 155920476) has the molecular formula C34H34MgN4O6-2 and a molecular weight of 618.97 g/mol. Its IUPAC name is magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid
• PubChem CID: 155920476
• Molecular Formula: C34H34MgN4O6-2
• Molecular Weight: 618.97 g/mol
• Exact Mass: 618.23
• IUPAC Name: magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid
• SMILES: CCc1c2[n-]c(c1C)/C=c1\[n-]c(c(C)\c1=C/O)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C34H36N4O6.Mg/c1-7-18-14(2)22-11-26-20(13-39)16(4)21(36-26)10-23-15(3)19(8-9-27(40)41)31(37-23)29-30(34(43)44-6)33(42)28-17(5)24(38-32(28)29)12-25(18)35-22;/h10-13,15,19,30-31H,7-9H2,1-6H3,(H4,35,36,39,40,41,42);/q-2;+2/p-2/b23-10-;/t15-,19-,30+,31?;/m0./s1
• InChIKey: QBVBLXAWPNUWSY-ILIMITLRSA-L
• XLogP: 0.98
• TPSA: 157.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.97
LogP ≤ 5	0.98
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-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The IUPAC name of magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid (CID 155920476) is magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid.

What is the SMILES notation for magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The canonical SMILES for magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid is CCc1c2[n-]c(c1C)/C=c1\[n-]c(c(C)\c1=C/O)/C=C1\[N-]C(C3=c4[n-]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\2)[C@@H](CCC(=O)O)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

The InChIKey is QBVBLXAWPNUWSY-ILIMITLRSA-L. The full InChI is InChI=1S/C34H36N4O6.Mg/c1-7-18-14(2)22-11-26-20(13-39)16(4)21(36-26)10-23-15(3)19(8-9-27(40)41)31(37-23)29-30(34(43)44-6)33(42)28-17(5)24(38-32(28)29)12-25(18)35-22;/h10-13,15,19,30-31H,7-9H2,1-6H3,(H4,35,36,39,40,41,42);/q-2;+2/p-2/b23-10-;/t15-,19-,30+,31?;/m0./s1.

What are the key properties of magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid?

magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid has a molecular weight of 618.97 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(3R,8Z,14Z,16E,19Z,21S,22S)-11-ethyl-16-(hydroxymethylidene)-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-2(6),5(26),8,10,12,14,17,19-octaen-22-yl]propanoic acid is sourced from PubChem (CID 155920476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).