(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)

C54H74N4NiO5 — CID 171121334

About (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)

(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+) (PubChem CID 171121334) has the molecular formula C54H74N4NiO5 and a molecular weight of 917.90 g/mol. Its IUPAC name is (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+).

Molecular Properties

• Compound Name: (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)
• PubChem CID: 171121334
• Molecular Formula: C54H74N4NiO5
• Molecular Weight: 917.90 g/mol
• Exact Mass: 916.50
• IUPAC Name: (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c4c(c3C)=C([O-])CC=4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C.[Ni+2]
• InChI: InChI=1S/C54H76N4O5.Ni/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(62)63-54-38(6)45-32-43-36(4)40(29-30-49(60)61)52(57-43)41-31-48(59)51-37(5)44(58-53(41)51)33-46-39(8-2)35(3)42(55-46)34-47(54)56-45;/h32-34,36,40H,7-31H2,1-6H3,(H3,55,56,57,58,59,60,61);/q;+2/p-2/t36-,40-;/m0./s1
• InChIKey: UZFZSLMJRGVPJI-NVANXXPZSA-L
• XLogP: 11.33
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.90
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)?

The IUPAC name of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+) (CID 171121334) is (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+).

What is the SMILES notation for (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)?

The canonical SMILES for (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c4c(c3C)=C([O-])CC=4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C.[Ni+2].

What is the InChIKey of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)?

The InChIKey is UZFZSLMJRGVPJI-NVANXXPZSA-L. The full InChI is InChI=1S/C54H76N4O5.Ni/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-50(62)63-54-38(6)45-32-43-36(4)40(29-30-49(60)61)52(57-43)41-31-48(59)51-37(5)44(58-53(41)51)33-46-39(8-2)35(3)42(55-46)34-47(54)56-45;/h32-34,36,40H,7-31H2,1-6H3,(H3,55,56,57,58,59,60,61);/q;+2/p-2/t36-,40-;/m0./s1.

What are the key properties of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+)?

(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+) has a molecular weight of 917.90 g/mol, XLogP of 11.33, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-tricosanoyloxy-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate;nickel(2+) is sourced from PubChem (CID 171121334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).