methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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

C41H40N4O4 — CID 136669000

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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 136669000) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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: 136669000
• Molecular Formula: C41H40N4O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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(CO)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C41H40N4O4/c1-7-26-21(2)31-18-34-30(20-46)23(4)38(44-34)28(14-13-25-11-9-8-10-12-25)39-22(3)27(15-16-36(48)49-6)40(45-39)29-17-35(47)37-24(5)32(43-41(29)37)19-33(26)42-31/h8-12,18-19,22,27,45-47H,7,15-17,20H2,1-6H3/b33-19-,34-18-,39-28-,40-29-/t22-,27-/m0/s1
• InChIKey: SWHLSGLFWKYYGX-HYQXCCMSSA-N
• XLogP: 7.03
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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 136669000) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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(CO)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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 SWHLSGLFWKYYGX-HYQXCCMSSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-7-26-21(2)31-18-34-30(20-46)23(4)38(44-34)28(14-13-25-11-9-8-10-12-25)39-22(3)27(15-16-36(48)49-6)40(45-39)29-17-35(47)37-24(5)32(43-41(29)37)19-33(26)42-31/h8-12,18-19,22,27,45-47H,7,15-17,20H2,1-6H3/b33-19-,34-18-,39-28-,40-29-/t22-,27-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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-ethyl-4-hydroxy-16-(hydroxymethyl)-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 652.80 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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 136669000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).