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

C39H39N5O6S — CID 136672644

About 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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 136672644) has the molecular formula C39H39N5O6S and a molecular weight of 705.84 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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: 136672644
• Molecular Formula: C39H39N5O6S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.26
• IUPAC Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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)CSc2ccc([N+](=O)[O-])cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C39H39N5O6S/c1-6-24-18(2)27-16-32-36(34(46)17-51-23-9-7-22(8-10-23)44(49)50)20(4)29(41-32)14-28-19(3)25(11-12-35(47)48)38(42-28)26-13-33(45)37-21(5)30(43-39(26)37)15-31(24)40-27/h7-10,14-16,19,25,34,42,45-46H,6,11-13,17H2,1-5H3,(H,47,48)/b28-14-,31-15-,32-16-,38-26-/t19-,25-,34?/m0/s1
• InChIKey: HTXUYVDTWSLRSJ-YCJRCLMPSA-N
• XLogP: 7.58
• TPSA: 170.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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 136672644) is 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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)CSc2ccc([N+](=O)[O-])cc2)=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-(4-nitrophenyl)sulfanylethyl]-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 HTXUYVDTWSLRSJ-YCJRCLMPSA-N. The full InChI is InChI=1S/C39H39N5O6S/c1-6-24-18(2)27-16-32-36(34(46)17-51-23-9-7-22(8-10-23)44(49)50)20(4)29(41-32)14-28-19(3)25(11-12-35(47)48)38(42-28)26-13-33(45)37-21(5)30(43-39(26)37)15-31(24)40-27/h7-10,14-16,19,25,34,42,45-46H,6,11-13,17H2,1-5H3,(H,47,48)/b28-14-,31-15-,32-16-,38-26-/t19-,25-,34?/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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-(4-nitrophenyl)sulfanylethyl]-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 705.84 g/mol, XLogP of 7.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-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 136672644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).