methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

C54H72N4O5 — CID 162806299

About methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (PubChem CID 162806299) has the molecular formula C54H72N4O5 and a molecular weight of 857.19 g/mol. Its IUPAC name is methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• PubChem CID: 162806299
• Molecular Formula: C54H72N4O5
• Molecular Weight: 857.19 g/mol
• Exact Mass: 856.55
• IUPAC Name: methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=NC3=C(C4=N/C(=C\C5=N/C(=C\2)C(C)=C5C)[C@@H](C)[C@H]4CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C(=O)C3=C1C
• InChI: InChI=1S/C54H72N4O5/c1-13-39-36(9)43-27-41-34(7)35(8)42(55-41)28-44-37(10)40(51(57-44)49-50(54(61)62-12)53(60)48-38(11)45(58-52(48)49)29-46(39)56-43)23-24-47(59)63-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,37,40,50H,13-24,26H2,1-12H3/b33-25?,41-27-,42-28-,43-27-,44-28-,45-29-,46-29-,51-49-/t31-,32-,37+,40-,50-/m1/s1
• InChIKey: ZQZZDYNVCSPIOA-VGXFLUCLSA-N
• XLogP: 12.44
• TPSA: 119.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.19
LogP ≤ 5	12.44
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 (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (CID 162806299) is methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is CCC1=C(C)C2=N/C1=C\C1=NC3=C(C4=N/C(=C\C5=N/C(=C\2)C(C)=C5C)[C@@H](C)[C@H]4CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C(=O)C3=C1C.

What is the InChIKey of methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The InChIKey is ZQZZDYNVCSPIOA-VGXFLUCLSA-N. The full InChI is InChI=1S/C54H72N4O5/c1-13-39-36(9)43-27-41-34(7)35(8)42(55-41)28-44-37(10)40(51(57-44)49-50(54(61)62-12)53(60)48-38(11)45(58-52(48)49)29-46(39)56-43)23-24-47(59)63-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,37,40,50H,13-24,26H2,1-12H3/b33-25?,41-27-,42-28-,43-27-,44-28-,45-29-,46-29-,51-49-/t31-,32-,37+,40-,50-/m1/s1.

What are the key properties of methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate has a molecular weight of 857.19 g/mol, XLogP of 12.44, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22R)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-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),7,9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is sourced from PubChem (CID 162806299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).