methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C42H42N4O3 — CID 136744707

About methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 136744707) has the molecular formula C42H42N4O3 and a molecular weight of 650.82 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 136744707
• Molecular Formula: C42H42N4O3
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.33
• IUPAC Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C#Cc5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C42H42N4O3/c1-8-27-22(3)32-20-35-28(9-2)23(4)39(45-35)30(16-15-26-13-11-10-12-14-26)40-24(5)29(17-18-37(48)49-7)41(46-40)31-19-36(47)38-25(6)33(44-42(31)38)21-34(27)43-32/h10-14,20-21,24,29,46-47H,8-9,17-19H2,1-7H3/b34-21-,35-20-,40-30-,41-31-/t24-,29-/m0/s1
• InChIKey: NHTLWIPLYHGNSG-CYYRGCHSSA-N
• XLogP: 8.44
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 136744707) is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C#Cc5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is NHTLWIPLYHGNSG-CYYRGCHSSA-N. The full InChI is InChI=1S/C42H42N4O3/c1-8-27-22(3)32-20-35-28(9-2)23(4)39(45-35)30(16-15-26-13-11-10-12-14-26)40-24(5)29(17-18-37(48)49-7)41(46-40)31-19-36(47)38-25(6)33(44-42(31)38)21-34(27)43-32/h10-14,20-21,24,29,46-47H,8-9,17-19H2,1-7H3/b34-21-,35-20-,40-30-,41-31-/t24-,29-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 650.82 g/mol, XLogP of 8.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylethynyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 136744707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).