3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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

C39H40N4O4S — CID 136672642

About 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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 136672642) has the molecular formula C39H40N4O4S and a molecular weight of 660.84 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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: 136672642
• Molecular Formula: C39H40N4O4S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.28
• IUPAC Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)CSc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C39H40N4O4S/c1-6-24-19(2)27-17-32-36(34(45)18-48-23-10-8-7-9-11-23)21(4)29(41-32)15-28-20(3)25(12-13-35(46)47)38(42-28)26-14-33(44)37-22(5)30(43-39(26)37)16-31(24)40-27/h7-11,15-17,20,25,34,42,44-45H,6,12-14,18H2,1-5H3,(H,46,47)/b28-15-,31-16-,32-17-,38-26-/t20-,25-,34?/m0/s1
• InChIKey: PMTQPJASLXGPNL-FNIUEZPWSA-N
• XLogP: 7.68
• TPSA: 126.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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 136672642) is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)CSc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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 PMTQPJASLXGPNL-FNIUEZPWSA-N. The full InChI is InChI=1S/C39H40N4O4S/c1-6-24-19(2)27-17-32-36(34(45)18-48-23-10-8-7-9-11-23)21(4)29(41-32)15-28-20(3)25(12-13-35(46)47)38(42-28)26-14-33(44)37-22(5)30(43-39(26)37)16-31(24)40-27/h7-11,15-17,20,25,34,42,44-45H,6,12-14,18H2,1-5H3,(H,46,47)/b28-15-,31-16-,32-17-,38-26-/t20-,25-,34?/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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 660.84 g/mol, XLogP of 7.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxy-2-phenylsulfanylethyl)-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 136672642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).