3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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

C40H42N4O4S — CID 136672643

About 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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 136672643) has the molecular formula C40H42N4O4S and a molecular weight of 674.87 g/mol. Its IUPAC name is 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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: 136672643
• Molecular Formula: C40H42N4O4S
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.29
• IUPAC Name: 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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(C(O)CSCc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C40H42N4O4S/c1-6-25-20(2)28-17-33-37(35(46)19-49-18-24-10-8-7-9-11-24)22(4)30(42-33)15-29-21(3)26(12-13-36(47)48)39(43-29)27-14-34(45)38-23(5)31(44-40(27)38)16-32(25)41-28/h7-11,15-17,21,26,35,43,45-46H,6,12-14,18-19H2,1-5H3,(H,47,48)/b29-15-,32-16-,33-17-,39-27-/t21-,26-,35?/m0/s1
• InChIKey: YEFCSRLJPRDCNQ-FMBLZMBFSA-N
• XLogP: 7.82
• TPSA: 126.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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 136672643) is 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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(C(O)CSCc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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 YEFCSRLJPRDCNQ-FMBLZMBFSA-N. The full InChI is InChI=1S/C40H42N4O4S/c1-6-25-20(2)28-17-33-37(35(46)19-49-18-24-10-8-7-9-11-24)22(4)30(42-33)15-29-21(3)26(12-13-36(47)48)39(43-29)27-14-34(45)38-23(5)31(44-40(27)38)16-32(25)41-28/h7-11,15-17,21,26,35,43,45-46H,6,12-14,18-19H2,1-5H3,(H,47,48)/b29-15-,32-16-,33-17-,39-27-/t21-,26-,35?/m0/s1.

What are the key properties of 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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-benzylsulfanyl-1-hydroxyethyl)-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 674.87 g/mol, XLogP of 7.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-16-(2-benzylsulfanyl-1-hydroxyethyl)-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 136672643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).