4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid

C46H52N4O6 — CID 136980550

IUPAC4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid
SMILESCCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2c2ccc(C(=O)O)cc2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C
InChIInChI=1S/C46H52N4O6/c1-8-10-11-12-19-56-27(7)39-26(6)43-41(28-13-15-29(16-14-28)46(54)55)42-24(4)31(17-18-38(52)53)44(50-42)32-20-37(51)40-25(5)34(48-45(32)40)21-35-30(9-2)23(3)33(47-35)22-36(39)49-43/h13-16,21-22,24,27,31,50-51H,8-12,17-20H2,1-7H3,(H,52,53)(H,54,55)/b35-21-,36-22-,42-41-,44-32-
InChIKeyUKVSGRZOUTUXMZ-IFXVFZPQSA-N
MW756.94 g/mol
LogP9.73
Rot. Bonds13

About 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid

4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid (PubChem CID 136980550) has the molecular formula C46H52N4O6 and a molecular weight of 756.94 g/mol. Its IUPAC name is 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid.

Molecular Properties

Compound Name4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid
PubChem CID136980550
Molecular FormulaC46H52N4O6
Molecular Weight756.94 g/mol
Exact Mass756.39
IUPAC Name4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid
SMILESCCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2c2ccc(C(=O)O)cc2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C
InChIInChI=1S/C46H52N4O6/c1-8-10-11-12-19-56-27(7)39-26(6)43-41(28-13-15-29(16-14-28)46(54)55)42-24(4)31(17-18-38(52)53)44(50-42)32-20-37(51)40-25(5)34(48-45(32)40)21-35-30(9-2)23(3)33(47-35)22-36(39)49-43/h13-16,21-22,24,27,31,50-51H,8-12,17-20H2,1-7H3,(H,52,53)(H,54,55)/b35-21-,36-22-,42-41-,44-32-
InChIKeyUKVSGRZOUTUXMZ-IFXVFZPQSA-N
XLogP9.73
TPSA153.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid?
The IUPAC name of 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid (CID 136980550) is 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid.
What is the SMILES notation for 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid?
The canonical SMILES for 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid is CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2c2ccc(C(=O)O)cc2)C(C)C5CCC(=O)O)C4=N3)C(CC)=C1C.
What is the InChIKey of 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid?
The InChIKey is UKVSGRZOUTUXMZ-IFXVFZPQSA-N. The full InChI is InChI=1S/C46H52N4O6/c1-8-10-11-12-19-56-27(7)39-26(6)43-41(28-13-15-29(16-14-28)46(54)55)42-24(4)31(17-18-38(52)53)44(50-42)32-20-37(51)40-25(5)34(48-45(32)40)21-35-30(9-2)23(3)33(47-35)22-36(39)49-43/h13-16,21-22,24,27,31,50-51H,8-12,17-20H2,1-7H3,(H,52,53)(H,54,55)/b35-21-,36-22-,42-41-,44-32-.
What are the key properties of 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid?
4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid has a molecular weight of 756.94 g/mol, XLogP of 9.73, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-(2-carboxyethyl)-11-ethyl-16-(1-hexoxyethyl)-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-19-yl]benzoic acid is sourced from PubChem (CID 136980550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).