[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate

C72H97N5O20 — CID 136732042

About [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate

[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate (PubChem CID 136732042) has the molecular formula C72H97N5O20 and a molecular weight of 1352.58 g/mol. Its IUPAC name is [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate
• PubChem CID: 136732042
• Molecular Formula: C72H97N5O20
• Molecular Weight: 1352.58 g/mol
• Exact Mass: 1351.67
• IUPAC Name: [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(COC(=O)c2ccncc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c2)C3=N1
• InChI: InChI=1S/C72H97N5O20/c1-9-54-48(2)59-44-63-57(47-97-72(80)53-12-14-73-15-13-53)50(4)58(75-63)43-60-49(3)55(69(76-60)56-42-64(78)68-51(5)61(77-70(56)68)45-62(54)74-59)10-11-67(79)96-46-52-40-65(93-37-34-90-31-28-87-25-22-84-19-16-81-6)71(95-39-36-92-33-30-89-27-24-86-21-18-83-8)66(41-52)94-38-35-91-32-29-88-26-23-85-20-17-82-7/h12-15,40-41,43-45,49,55,76,78H,9-11,16-39,42,46-47H2,1-8H3/b60-43-,62-45-,63-44-,69-56-/t49-,55-/m0/s1
• InChIKey: GFUVWFAYPNOMPP-LPFVAHJKSA-N
• XLogP: 8.66
• TPSA: 273.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.58
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate?

The IUPAC name of [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate (CID 136732042) is [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate.

What is the SMILES notation for [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate?

The canonical SMILES for [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(COC(=O)c2ccncc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c2)C3=N1.

What is the InChIKey of [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate?

The InChIKey is GFUVWFAYPNOMPP-LPFVAHJKSA-N. The full InChI is InChI=1S/C72H97N5O20/c1-9-54-48(2)59-44-63-57(47-97-72(80)53-12-14-73-15-13-53)50(4)58(75-63)43-60-49(3)55(69(76-60)56-42-64(78)68-51(5)61(77-70(56)68)45-62(54)74-59)10-11-67(79)96-46-52-40-65(93-37-34-90-31-28-87-25-22-84-19-16-81-6)71(95-39-36-92-33-30-89-27-24-86-21-18-83-8)66(41-52)94-38-35-91-32-29-88-26-23-85-20-17-82-7/h12-15,40-41,43-45,49,55,76,78H,9-11,16-39,42,46-47H2,1-8H3/b60-43-,62-45-,63-44-,69-56-/t49-,55-/m0/s1.

What are the key properties of [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate?

[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate has a molecular weight of 1352.58 g/mol, XLogP of 8.66, 48 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]propyl]-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-16-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 136732042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).