6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid

C67H90N4O17 — CID 135860596

IUPAC6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid
SMILESCCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C#CCCCC(=O)O)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c2)C3=N1
InChIInChI=1S/C67H90N4O17/c1-10-48-43(3)53-40-56-49(11-2)44(4)63(70-56)51(15-13-12-14-16-60(73)74)64-45(5)50(65(71-64)52-39-57(72)62-46(6)54(69-66(52)62)41-55(48)68-53)17-18-61(75)88-42-47-37-58(85-34-31-82-28-25-79-22-19-76-7)67(87-36-33-84-30-27-81-24-21-78-9)59(38-47)86-35-32-83-29-26-80-23-20-77-8/h37-38,40-41,45,50,71-72H,10-12,14,16-36,39,42H2,1-9H3,(H,73,74)/b55-41-,56-40-,64-51-,65-52-/t45-,50-/m0/s1
InChIKeyMAXIENLIMHYHSJ-QUFRACSPSA-N
MW1223.47 g/mol
LogP9.40
Rot. Bonds40

About 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid

6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid (PubChem CID 135860596) has the molecular formula C67H90N4O17 and a molecular weight of 1223.47 g/mol. Its IUPAC name is 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid
PubChem CID135860596
Molecular FormulaC67H90N4O17
Molecular Weight1223.47 g/mol
Exact Mass1222.63
IUPAC Name6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid
SMILESCCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C#CCCCC(=O)O)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c2)C3=N1
InChIInChI=1S/C67H90N4O17/c1-10-48-43(3)53-40-56-49(11-2)44(4)63(70-56)51(15-13-12-14-16-60(73)74)64-45(5)50(65(71-64)52-39-57(72)62-46(6)54(69-66(52)62)41-55(48)68-53)17-18-61(75)88-42-47-37-58(85-34-31-82-28-25-79-22-19-76-7)67(87-36-33-84-30-27-81-24-21-78-9)59(38-47)86-35-32-83-29-26-80-23-20-77-8/h37-38,40-41,45,50,71-72H,10-12,14,16-36,39,42H2,1-9H3,(H,73,74)/b55-41-,56-40-,64-51-,65-52-/t45-,50-/m0/s1
InChIKeyMAXIENLIMHYHSJ-QUFRACSPSA-N
XLogP9.40
TPSA243.70 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.47
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid?
The IUPAC name of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid (CID 135860596) is 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid.
What is the SMILES notation for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid?
The canonical SMILES for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C#CCCCC(=O)O)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c2)C3=N1.
What is the InChIKey of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid?
The InChIKey is MAXIENLIMHYHSJ-QUFRACSPSA-N. The full InChI is InChI=1S/C67H90N4O17/c1-10-48-43(3)53-40-56-49(11-2)44(4)63(70-56)51(15-13-12-14-16-60(73)74)64-45(5)50(65(71-64)52-39-57(72)62-46(6)54(69-66(52)62)41-55(48)68-53)17-18-61(75)88-42-47-37-58(85-34-31-82-28-25-79-22-19-76-7)67(87-36-33-84-30-27-81-24-21-78-9)59(38-47)86-35-32-83-29-26-80-23-20-77-8/h37-38,40-41,45,50,71-72H,10-12,14,16-36,39,42H2,1-9H3,(H,73,74)/b55-41-,56-40-,64-51-,65-52-/t45-,50-/m0/s1.
What are the key properties of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid?
6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid has a molecular weight of 1223.47 g/mol, XLogP of 9.40, 40 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[[3,4,5-tris[2-[2-(2-methoxyethoxy)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-19-yl]hex-5-ynoic acid is sourced from PubChem (CID 135860596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).