3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid

C40H42N4O3S — CID 136672634

About 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid

3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid (PubChem CID 136672634) has the molecular formula C40H42N4O3S and a molecular weight of 658.87 g/mol. Its IUPAC name is 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid
• PubChem CID: 136672634
• Molecular Formula: C40H42N4O3S
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.30
• IUPAC Name: 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid
• 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(CCSCc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C40H42N4O3S/c1-6-26-21(2)31-18-35-27(14-15-48-20-25-10-8-7-9-11-25)22(3)30(42-35)17-32-23(4)28(12-13-37(46)47)39(43-32)29-16-36(45)38-24(5)33(44-40(29)38)19-34(26)41-31/h7-11,17-19,23,28,43,45H,6,12-16,20H2,1-5H3,(H,46,47)/b32-17-,34-19-,35-18-,39-29-/t23-,28-/m0/s1
• InChIKey: MLRPCJTWZCCCCM-XSYAABOSSA-N
• XLogP: 8.85
• TPSA: 106.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid?

The IUPAC name of 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid (CID 136672634) is 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid.

What is the SMILES notation for 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid?

The canonical SMILES for 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid 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(CCSCc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid?

The InChIKey is MLRPCJTWZCCCCM-XSYAABOSSA-N. The full InChI is InChI=1S/C40H42N4O3S/c1-6-26-21(2)31-18-35-27(14-15-48-20-25-10-8-7-9-11-25)22(3)30(42-35)17-32-23(4)28(12-13-37(46)47)39(43-32)29-16-36(45)38-24(5)33(44-40(29)38)19-34(26)41-31/h7-11,17-19,23,28,43,45H,6,12-16,20H2,1-5H3,(H,46,47)/b32-17-,34-19-,35-18-,39-29-/t23-,28-/m0/s1.

What are the key properties of 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid?

3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid has a molecular weight of 658.87 g/mol, XLogP of 8.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-16-(2-benzylsulfanylethyl)-11-ethyl-4-hydroxy-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]propanoic acid is sourced from PubChem (CID 136672634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).