methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

C55H72N4O6 — CID 163162447

About methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate (PubChem CID 163162447) has the molecular formula C55H72N4O6 and a molecular weight of 885.20 g/mol. Its IUPAC name is methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate
• PubChem CID: 163162447
• Molecular Formula: C55H72N4O6
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.55
• IUPAC Name: methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(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)=C6CC)C(C)=C5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C55H72N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,63H,1,14-25,27H2,2-12H3/b34-26?,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,51-50+/t32-,33-,37+,41+,55+/m1/s1
• InChIKey: RLTTVDRGOZBODP-GWBUPPFJSA-N
• XLogP: 11.72
• TPSA: 139.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The IUPAC name of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate (CID 163162447) is methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The canonical SMILES for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(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)=C6CC)C(C)=C5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.

What is the InChIKey of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

The InChIKey is RLTTVDRGOZBODP-GWBUPPFJSA-N. The full InChI is InChI=1S/C55H72N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,63H,1,14-25,27H2,2-12H3/b34-26?,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,51-50+/t32-,33-,37+,41+,55+/m1/s1.

What are the key properties of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate?

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate has a molecular weight of 885.20 g/mol, XLogP of 11.72, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-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-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate is sourced from PubChem (CID 163162447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).