methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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

C41H43IN4O4 — CID 135423785

About methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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 135423785) has the molecular formula C41H43IN4O4 and a molecular weight of 779.73 g/mol. Its IUPAC name is methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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: 135423785
• Molecular Formula: C41H43IN4O4
• Molecular Weight: 779.73 g/mol
• Exact Mass: 779.23
• IUPAC Name: methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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\C5=N/C(=C\2)C(C(C)OCc2cccc([124I])c2)=C5C)C(C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C41H43IN4O4/c1-8-27-20(2)30-18-35-38(24(6)50-19-25-10-9-11-26(42)14-25)22(4)32(44-35)16-31-21(3)28(12-13-37(48)49-7)40(45-31)29-15-36(47)39-23(5)33(46-41(29)39)17-34(27)43-30/h9-11,14,16-18,21,24,28,45,47H,8,12-13,15,19H2,1-7H3/b31-16-,34-17-,35-18-,40-29-/t21?,24?,28-/m0/s1/i42-3
• InChIKey: NVHSGKWKMMRUCA-BTPCOKETSA-N
• XLogP: 8.82
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.73
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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 135423785) is methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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\C5=N/C(=C\2)C(C(C)OCc2cccc([124I])c2)=C5C)C(C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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 NVHSGKWKMMRUCA-BTPCOKETSA-N. The full InChI is InChI=1S/C41H43IN4O4/c1-8-27-20(2)30-18-35-38(24(6)50-19-25-10-9-11-26(42)14-25)22(4)32(44-35)16-31-21(3)28(12-13-37(48)49-7)40(45-31)29-15-36(47)39-23(5)33(46-41(29)39)17-34(27)43-30/h9-11,14,16-18,21,24,28,45,47H,8,12-13,15,19H2,1-7H3/b31-16-,34-17-,35-18-,40-29-/t21?,24?,28-/m0/s1/i42-3.

What are the key properties of methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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 779.73 g/mol, XLogP of 8.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(22S)-11-ethyl-4-hydroxy-16-[1-[(3-(124I)iodophenyl)methoxy]ethyl]-12,17,21,26-tetramethyl-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 135423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).