(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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+)

C49H58N4NiO5 — CID 171121298

IUPAC(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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+)
SMILESCC/C=C/C/C=C/CC/C=C/CCCCCCC(=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]
InChIInChI=1S/C49H60N4O5.Ni/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(57)58-49-33(6)40-27-38-31(4)35(24-25-44(55)56)47(52-38)36-26-43(54)46-32(5)39(53-48(36)46)28-41-34(8-2)30(3)37(50-41)29-42(49)51-40;/h9-10,12-13,16-17,27-29,31,35H,7-8,11,14-15,18-26H2,1-6H3,(H3,50,51,52,53,54,55,56);/q;+2/p-2/b10-9+,13-12+,17-16+;/t31-,35-;/m0./s1
InChIKeyRHAPCFKSQBIYJZ-CZECGKAASA-L
MW841.72 g/mol
LogP8.71
Rot. Bonds18

About (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 171121298) has the molecular formula C49H58N4NiO5 and a molecular weight of 841.72 g/mol. Its IUPAC name is (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 CID171121298
Molecular FormulaC49H58N4NiO5
Molecular Weight841.72 g/mol
Exact Mass840.38
IUPAC Name(21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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+)
SMILESCC/C=C/C/C=C/CC/C=C/CCCCCCC(=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]
InChIInChI=1S/C49H60N4O5.Ni/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(57)58-49-33(6)40-27-38-31(4)35(24-25-44(55)56)47(52-38)36-26-43(54)46-32(5)39(53-48(36)46)28-41-34(8-2)30(3)37(50-41)29-42(49)51-40;/h9-10,12-13,16-17,27-29,31,35H,7-8,11,14-15,18-26H2,1-6H3,(H3,50,51,52,53,54,55,56);/q;+2/p-2/b10-9+,13-12+,17-16+;/t31-,35-;/m0./s1
InChIKeyRHAPCFKSQBIYJZ-CZECGKAASA-L
XLogP8.71
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.72
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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+) with MolForge

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Related Compounds

(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
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
3-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 136862828
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330

Frequently Asked Questions

What is the IUPAC name of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 171121298) is (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 CC/C=C/C/C=C/CC/C=C/CCCCCCC(=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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 RHAPCFKSQBIYJZ-CZECGKAASA-L. The full InChI is InChI=1S/C49H60N4O5.Ni/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(57)58-49-33(6)40-27-38-31(4)35(24-25-44(55)56)47(52-38)36-26-43(54)46-32(5)39(53-48(36)46)28-41-34(8-2)30(3)37(50-41)29-42(49)51-40;/h9-10,12-13,16-17,27-29,31,35H,7-8,11,14-15,18-26H2,1-6H3,(H3,50,51,52,53,54,55,56);/q;+2/p-2/b10-9+,13-12+,17-16+;/t31-,35-;/m0./s1.
What are the key properties of (21S,22S)-22-(2-carboxyethyl)-11-ethyl-12,17,21,26-tetramethyl-16-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 841.72 g/mol, XLogP of 8.71, 18 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-[(8E,12E,15E)-octadeca-8,12,15-trienoyl]oxy-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 171121298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).