magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate

C35H36MgN4O5-2 — CID 122706093

About magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate

magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate (PubChem CID 122706093) has the molecular formula C35H36MgN4O5-2 and a molecular weight of 617.00 g/mol. Its IUPAC name is magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
• PubChem CID: 122706093
• Molecular Formula: C35H36MgN4O5-2
• Molecular Weight: 617.00 g/mol
• Exact Mass: 616.25
• IUPAC Name: magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(CO)c2cc3[n-]c(c(C)c4nc(c5c6[n-]c(cc1n2)c(CC)c6C([O-])=C5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3[C@@H](C)O.[Mg+2]
• InChI: InChI=1S/C35H39N4O5.Mg/c1-7-19-23(14-40)26-13-27-30(18(6)41)16(4)33(38-27)17(5)32-15(3)21(9-10-29(43)44)34(39-32)22-11-28(42)31-20(8-2)25(37-35(22)31)12-24(19)36-26;/h11-13,15,18,21,40-41H,7-10,14H2,1-6H3,(H3-,36,37,38,39,42,43,44);/q-1;+2/p-3/t15-,18+,21-;/m0./s1
• InChIKey: PQMJYDQDWIFJIE-ZZBVMRJNSA-K
• XLogP: 3.33
• TPSA: 157.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.00
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate?

The IUPAC name of magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate (CID 122706093) is magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate.

What is the SMILES notation for magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate?

The canonical SMILES for magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate is CCC1=C(CO)c2cc3[n-]c(c(C)c4nc(c5c6[n-]c(cc1n2)c(CC)c6C([O-])=C5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3[C@@H](C)O.[Mg+2].

What is the InChIKey of magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate?

The InChIKey is PQMJYDQDWIFJIE-ZZBVMRJNSA-K. The full InChI is InChI=1S/C35H39N4O5.Mg/c1-7-19-23(14-40)26-13-27-30(18(6)41)16(4)33(38-27)17(5)32-15(3)21(9-10-29(43)44)34(39-32)22-11-28(42)31-20(8-2)25(37-35(22)31)12-24(19)36-26;/h11-13,15,18,21,40-41H,7-10,14H2,1-6H3,(H3-,36,37,38,39,42,43,44);/q-1;+2/p-3/t15-,18+,21-;/m0./s1.

What are the key properties of magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate?

magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate has a molecular weight of 617.00 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(21S,22S)-11,26-diethyl-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,19,21-trimethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate is sourced from PubChem (CID 122706093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).