methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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

C55H70N4O7 — CID 163132698

About methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 163132698) 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-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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: 163132698
• 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-3-hydroxy-17,21,26-trimethyl-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=O)=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/C55H70N4O7/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)66-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)51(58-43)50-52-49(53(62)55(50,64)54(63)65-11)37(10)44(59-52)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,64H,1,13-24,26H2,2-11H3/b34-25?,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,51-50+/t32-,33-,36+,40+,55-/m1/s1
• InChIKey: GTPCODLPCNLXEB-YRKDIHRHSA-N
• XLogP: 10.90
• 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	10.90
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-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 163132698) is methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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=O)=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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 GTPCODLPCNLXEB-YRKDIHRHSA-N. The full InChI is InChI=1S/C55H70N4O7/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)66-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)51(58-43)50-52-49(53(62)55(50,64)54(63)65-11)37(10)44(59-52)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,64H,1,13-24,26H2,2-11H3/b34-25?,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,51-50+/t32-,33-,36+,40+,55-/m1/s1.

What are the key properties of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-hydroxy-17,21,26-trimethyl-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 899.19 g/mol, XLogP of 10.90, 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-3-hydroxy-17,21,26-trimethyl-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 163132698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).