methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate

C55H72N4O5 — CID 163176459

About methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate

methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate (PubChem CID 163176459) has the molecular formula C55H72N4O5 and a molecular weight of 869.20 g/mol. Its IUPAC name is methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate
• PubChem CID: 163176459
• Molecular Formula: C55H72N4O5
• Molecular Weight: 869.20 g/mol
• Exact Mass: 868.55
• IUPAC Name: methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=NC4=C(C5=N/C(=C\2)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C(=O)C4=C3C)C(=CC)C1C
• InChI: InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,26,28-33,36-37,41,51H,1,15-25,27H2,2-12H3/b34-26?,40-14?,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-
• InChIKey: XLHUNIJMGDBDAZ-XNZZSMSOSA-N
• XLogP: 12.46
• TPSA: 119.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.20
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate?

The IUPAC name of methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate (CID 163176459) is methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate.

What is the SMILES notation for methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate?

The canonical SMILES for methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=NC4=C(C5=N/C(=C\2)C(C)C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C(=O)OC)C(=O)C4=C3C)C(=CC)C1C.

What is the InChIKey of methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate?

The InChIKey is XLHUNIJMGDBDAZ-XNZZSMSOSA-N. The full InChI is InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,26,28-33,36-37,41,51H,1,15-25,27H2,2-12H3/b34-26?,40-14?,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-.

What are the key properties of methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate?

methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate has a molecular weight of 869.20 g/mol, XLogP of 12.46, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-ethenyl-11-ethylidene-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,13(25),14,16,18(24),19-decaene-3-carboxylate is sourced from PubChem (CID 163176459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).