3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C46H52IN5O8 — CID 135926105

About 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 135926105) has the molecular formula C46H52IN5O8 and a molecular weight of 929.85 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• PubChem CID: 135926105
• Molecular Formula: C46H52IN5O8
• Molecular Weight: 929.85 g/mol
• Exact Mass: 929.29
• IUPAC Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• 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(I)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)C3=N1
• InChI: InChI=1S/C46H52IN5O8/c1-7-27-20(2)30-17-35-39(24(6)59-19-25-9-8-10-26(47)13-25)22(4)32(49-35)15-31-21(3)28(11-12-38(55)52-43-45(57)44(56)37(18-53)60-46(43)58)41(50-31)29-14-36(54)40-23(5)33(51-42(29)40)16-34(27)48-30/h8-10,13,15-17,21,24,28,37,43-46,50,53-54,56-58H,7,11-12,14,18-19H2,1-6H3,(H,52,55)/b31-15-,34-16-,35-17-,41-29-/t21-,24?,28-,37+,43+,44+,45+,46+/m0/s1
• InChIKey: OIQBYDUEWHJGNS-LYQRPYDRSA-N
• XLogP: 5.56
• TPSA: 197.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 135926105) is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

What is the SMILES notation for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The canonical SMILES for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide 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(I)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The InChIKey is OIQBYDUEWHJGNS-LYQRPYDRSA-N. The full InChI is InChI=1S/C46H52IN5O8/c1-7-27-20(2)30-17-35-39(24(6)59-19-25-9-8-10-26(47)13-25)22(4)32(49-35)15-31-21(3)28(11-12-38(55)52-43-45(57)44(56)37(18-53)60-46(43)58)41(50-31)29-14-36(54)40-23(5)33(51-42(29)40)16-34(27)48-30/h8-10,13,15-17,21,24,28,37,43-46,50,53-54,56-58H,7,11-12,14,18-19H2,1-6H3,(H,52,55)/b31-15-,34-16-,35-17-,41-29-/t21-,24?,28-,37+,43+,44+,45+,46+/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 929.85 g/mol, XLogP of 5.56, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-[(3-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]-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 135926105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).