magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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

C33H30MgN4O3-2 — CID 122706159

About magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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 122706159) has the molecular formula C33H30MgN4O3-2 and a molecular weight of 554.93 g/mol. Its IUPAC name is magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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: 122706159
• Molecular Formula: C33H30MgN4O3-2
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.22
• IUPAC Name: magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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: C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C([O-])=C4)[C@@H](CCC(=O)[O-])[C@@H]3C.[Mg+2]
• InChI: InChI=1S/C33H33N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,11-14,17,21H,1,8-10H2,2-6H3,(H3-,34,35,36,37,38,39,40);/q-1;+2/p-3/t17-,21-;/m0./s1
• InChIKey: QMTRCSXEVWTJDV-PVMVIUQGSA-K
• XLogP: 4.38
• TPSA: 117.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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 122706159) is magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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 C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5C([O-])=C4)[C@@H](CCC(=O)[O-])[C@@H]3C.[Mg+2].

What is the InChIKey of magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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 QMTRCSXEVWTJDV-PVMVIUQGSA-K. The full InChI is InChI=1S/C33H33N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,11-14,17,21H,1,8-10H2,2-6H3,(H3-,34,35,36,37,38,39,40);/q-1;+2/p-3/t17-,21-;/m0./s1.

What are the key properties of magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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 554.93 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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 122706159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).