methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate

C56H76N4O6 — CID 5208841

About methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate

methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate (PubChem CID 5208841) has the molecular formula C56H76N4O6 and a molecular weight of 901.25 g/mol. Its IUPAC name is methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate
• PubChem CID: 5208841
• Molecular Formula: C56H76N4O6
• Molecular Weight: 901.25 g/mol
• Exact Mass: 900.58
• IUPAC Name: methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C(C(=O)OC)/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)=O)=C5C)C(C)C4CCC(=O)OCCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3=N1
• InChI: InChI=1S/C56H76N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,36,41,52,59,63H,13-23,25-27H2,1-12H3/b34-24?,43-28-,46-29-,47-30-,53-51-
• InChIKey: QAVXBGSNIJLSHE-WVYKSOEWSA-N
• XLogP: 12.74
• TPSA: 139.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.25
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate?

The IUPAC name of methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate (CID 5208841) is methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate.

What is the SMILES notation for methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate?

The canonical SMILES for methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C(C(=O)OC)/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)=O)=C5C)C(C)C4CCC(=O)OCCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3=N1.

What is the InChIKey of methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate?

The InChIKey is QAVXBGSNIJLSHE-WVYKSOEWSA-N. The full InChI is InChI=1S/C56H76N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,36,41,52,59,63H,13-23,25-27H2,1-12H3/b34-24?,43-28-,46-29-,47-30-,53-51-.

What are the key properties of methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate?

methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate has a molecular weight of 901.25 g/mol, XLogP of 12.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(4,8,12,16-tetramethylheptadec-3-enoxy)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-undecaene-3-carboxylate is sourced from PubChem (CID 5208841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).