methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

C55H70N4O7 — CID 163131708

About methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate (PubChem CID 163131708) has the molecular formula C55H70N4O7 and a molecular weight of 899.19 g/mol. Its IUPAC name is methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate
• PubChem CID: 163131708
• Molecular Formula: C55H70N4O7
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.52
• IUPAC Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C=O)=C6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](C[C@@H](O)C(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C55H70N4O7/c1-12-37-34(8)41-26-42-35(9)39(25-47(61)54(63)66-24-23-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)51(58-42)49-50(55(64)65-11)53(62)48-36(10)43(59-52(48)49)27-45-38(13-2)40(29-60)46(57-45)28-44(37)56-41/h12,23,26-32,35,39,47,50,61H,1,13-22,24-25H2,2-11H3/b33-23?,41-26-,42-26-,43-27-,44-28-,45-27-,46-28-,51-49-/t31-,32-,35+,39+,47-,50-/m1/s1
• InChIKey: GJPNRCQZCZVKFP-PIBXAOENSA-N
• XLogP: 10.75
• TPSA: 156.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate (CID 163131708) is methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate is C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C=O)=C6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](C[C@@H](O)C(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.

What is the InChIKey of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The InChIKey is GJPNRCQZCZVKFP-PIBXAOENSA-N. The full InChI is InChI=1S/C55H70N4O7/c1-12-37-34(8)41-26-42-35(9)39(25-47(61)54(63)66-24-23-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)51(58-42)49-50(55(64)65-11)53(62)48-36(10)43(59-52(48)49)27-45-38(13-2)40(29-60)46(57-45)28-44(37)56-41/h12,23,26-32,35,39,47,50,61H,1,13-22,24-25H2,2-11H3/b33-23?,41-26-,42-26-,43-27-,44-28-,45-27-,46-28-,51-49-/t31-,32-,35+,39+,47-,50-/m1/s1.

What are the key properties of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate has a molecular weight of 899.19 g/mol, XLogP of 10.75, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-22-[(2R)-2-hydroxy-3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate is sourced from PubChem (CID 163131708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).