2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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

C41H52N4O8 — CID 136723446

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 136723446) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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: 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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: 136723446
• Molecular Formula: C41H52N4O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.38
• IUPAC Name: 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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([C@@H](C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCCOCCOCCOCCO)C3=N1
• InChI: InChI=1S/C41H52N4O8/c1-7-27-22(2)30-21-35-38(26(6)47)24(4)32(43-35)19-31-23(3)28(8-9-37(49)53-17-16-52-15-14-51-13-12-50-11-10-46)40(44-31)29-18-36(48)39-25(5)33(45-41(29)39)20-34(27)42-30/h19-21,23,26,28,44,46-48H,7-18H2,1-6H3/b31-19-,34-20-,35-21-,40-29-/t23-,26+,28-/m0/s1
• InChIKey: BDQJGBFDMSTOQG-XLGUUYKUSA-N
• XLogP: 5.40
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 136723446) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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([C@@H](C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCCOCCOCCOCCO)C3=N1.

What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 BDQJGBFDMSTOQG-XLGUUYKUSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-7-27-22(2)30-21-35-38(26(6)47)24(4)32(43-35)19-31-23(3)28(8-9-37(49)53-17-16-52-15-14-51-13-12-50-11-10-46)40(44-31)29-18-36(48)39-25(5)33(45-41(29)39)20-34(27)42-30/h19-21,23,26,28,44,46-48H,7-18H2,1-6H3/b31-19-,34-20-,35-21-,40-29-/t23-,26+,28-/m0/s1.

What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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?

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 728.89 g/mol, XLogP of 5.40, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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 136723446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).