3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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

C41H42N4O5 — CID 136931444

About 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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 136931444) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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: 136931444
• Molecular Formula: C41H42N4O5
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.32
• IUPAC Name: 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C41H42N4O5/c1-8-26-20(4)29-17-32-35(19(2)3)23(7)39(44-32)37(24-9-11-25(12-10-24)50-18-46)38-21(5)27(13-14-34(48)49)40(45-38)28-15-33(47)36-22(6)30(43-41(28)36)16-31(26)42-29/h9-12,16-19,21,27,45,47H,8,13-15H2,1-7H3,(H,48,49)/b31-16-,32-17-,38-37-,40-28-/t21-,27-/m0/s1
• InChIKey: KLKBOWIOEGICIN-YDHDTPTPSA-N
• XLogP: 8.24
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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 136931444) is 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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 KLKBOWIOEGICIN-YDHDTPTPSA-N. The full InChI is InChI=1S/C41H42N4O5/c1-8-26-20(4)29-17-32-35(19(2)3)23(7)39(44-32)37(24-9-11-25(12-10-24)50-18-46)38-21(5)27(13-14-34(48)49)40(45-38)28-15-33(47)36-22(6)30(43-41(28)36)16-31(26)42-29/h9-12,16-19,21,27,45,47H,8,13-15H2,1-7H3,(H,48,49)/b31-16-,32-17-,38-37-,40-28-/t21-,27-/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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 670.81 g/mol, XLogP of 8.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-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 136931444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).