magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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

C35H34MgN4O6-2 — CID 90658559

About magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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 90658559) has the molecular formula C35H34MgN4O6-2 and a molecular weight of 630.98 g/mol. Its IUPAC name is magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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: 90658559
• Molecular Formula: C35H34MgN4O6-2
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.23
• IUPAC Name: magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C(C)O.[Mg+2]
• InChI: InChI=1S/C35H38N4O6.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;/h11-13,15,18,20,40H,8-10H2,1-7H3,(H4,36,37,38,39,41,42,43,44);/q;+2/p-4/t15-,18?,20-;/m0./s1
• InChIKey: KOMVHAFFGLQXOS-TTWAWOKTSA-J
• XLogP: 3.34
• TPSA: 163.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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 90658559) is magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C(C)O.[Mg+2].

What is the InChIKey of magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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 KOMVHAFFGLQXOS-TTWAWOKTSA-J. The full InChI is InChI=1S/C35H38N4O6.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;/h11-13,15,18,20,40H,8-10H2,1-7H3,(H4,36,37,38,39,41,42,43,44);/q;+2/p-4/t15-,18?,20-;/m0./s1.

What are the key properties of magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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 630.98 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-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 90658559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).