[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate

C67H96N4O19 — CID 136866328

About [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate

[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate (PubChem CID 136866328) has the molecular formula C67H96N4O19 and a molecular weight of 1261.51 g/mol. Its IUPAC name is [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate.

Molecular Properties

• Compound Name: [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate
• PubChem CID: 136866328
• Molecular Formula: C67H96N4O19
• Molecular Weight: 1261.51 g/mol
• Exact Mass: 1260.67
• IUPAC Name: [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate
• 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)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c2)C3=N1
• InChI: InChI=1S/C67H96N4O19/c1-10-50-45(2)55-41-59-53(44-77-9)47(4)54(69-59)40-56-46(3)51(65(70-56)52-39-60(72)64-48(5)57(71-66(52)64)42-58(50)68-55)11-12-63(73)90-43-49-37-61(87-34-31-84-28-25-81-22-19-78-16-13-74-6)67(89-36-33-86-30-27-83-24-21-80-18-15-76-8)62(38-49)88-35-32-85-29-26-82-23-20-79-17-14-75-7/h37-38,40-42,46,51,70,72H,10-36,39,43-44H2,1-9H3/b56-40-,58-42-,59-41-,65-52-/t46-,51-/m0/s1
• InChIKey: DCMORUXMVGHJEA-KZHDMZFZSA-N
• XLogP: 8.05
• TPSA: 243.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.51
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate?

The IUPAC name of [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate (CID 136866328) is [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate.

What is the SMILES notation for [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate?

The canonical SMILES for [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate 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)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCc2cc(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c(OCCOCCOCCOCCOC)c2)C3=N1.

What is the InChIKey of [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate?

The InChIKey is DCMORUXMVGHJEA-KZHDMZFZSA-N. The full InChI is InChI=1S/C67H96N4O19/c1-10-50-45(2)55-41-59-53(44-77-9)47(4)54(69-59)40-56-46(3)51(65(70-56)52-39-60(72)64-48(5)57(71-66(52)64)42-58(50)68-55)11-12-63(73)90-43-49-37-61(87-34-31-84-28-25-81-22-19-78-16-13-74-6)67(89-36-33-86-30-27-83-24-21-80-18-15-76-8)62(38-49)88-35-32-85-29-26-82-23-20-79-17-14-75-7/h37-38,40-42,46,51,70,72H,10-36,39,43-44H2,1-9H3/b56-40-,58-42-,59-41-,65-52-/t46-,51-/m0/s1.

What are the key properties of [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate?

[3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate has a molecular weight of 1261.51 g/mol, XLogP of 8.05, 47 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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]propanoate is sourced from PubChem (CID 136866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).