methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate

C55H76N4O5 — CID 135440253

About methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate

methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate (PubChem CID 135440253) has the molecular formula C55H76N4O5 and a molecular weight of 873.24 g/mol. Its IUPAC name is methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate
• PubChem CID: 135440253
• Molecular Formula: C55H76N4O5
• Molecular Weight: 873.24 g/mol
• Exact Mass: 872.58
• IUPAC Name: methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OCCCCCCCCCCCCCCCCCCCC)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C55H76N4O5/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-64-48(60)30-29-41-37(6)44-32-42-35(4)39(10-2)46(56-42)33-43-36(5)40(11-3)47(57-43)34-45-38(7)49-53(59-45)50(52(41)58-44)51(54(49)61)55(62)63-8/h10,32-34,37,41,51,58,61H,2,9,11-31H2,1,3-8H3/b44-32-,46-33-,47-34-,52-50-
• InChIKey: JHISCCPBFLERAR-VCUVYSQMSA-N
• XLogP: 13.61
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.24
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The IUPAC name of methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate (CID 135440253) is methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate.

What is the SMILES notation for methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The canonical SMILES for methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(C(=O)OC)/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OCCCCCCCCCCCCCCCCCCCC)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The InChIKey is JHISCCPBFLERAR-VCUVYSQMSA-N. The full InChI is InChI=1S/C55H76N4O5/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-64-48(60)30-29-41-37(6)44-32-42-35(4)39(10-2)46(56-42)33-43-36(5)40(11-3)47(57-43)34-45-38(7)49-53(59-45)50(52(41)58-44)51(54(49)61)55(62)63-8/h10,32-34,37,41,51,58,61H,2,9,11-31H2,1,3-8H3/b44-32-,46-33-,47-34-,52-50-.

What are the key properties of methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate has a molecular weight of 873.24 g/mol, XLogP of 13.61, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-ethenyl-11-ethyl-4-hydroxy-22-(3-icosoxy-3-oxopropyl)-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-undecaene-3-carboxylate is sourced from PubChem (CID 135440253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).