methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate

C37H43N5O6 — CID 135548031

About methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate

methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate (PubChem CID 135548031) has the molecular formula C37H43N5O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate.

Molecular Properties

• Compound Name: methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate
• PubChem CID: 135548031
• Molecular Formula: C37H43N5O6
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.32
• IUPAC Name: methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate
• 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(COC(=O)NCCOC)=C5C)C(C)C4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C37H43N5O6/c1-8-22-18(2)27-15-31-25(17-48-37(45)38-11-12-46-6)20(4)26(40-31)14-28-19(3)23(9-10-33(44)47-7)35(41-28)24-13-32(43)34-21(5)29(42-36(24)34)16-30(22)39-27/h14-16,19,23,41,43H,8-13,17H2,1-7H3,(H,38,45)/b28-14-,30-16-,31-15-,35-24-
• InChIKey: VEYPSPHWHQCHIF-ODNHBOMUSA-N
• XLogP: 5.98
• TPSA: 143.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate?

The IUPAC name of methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate (CID 135548031) is methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate.

What is the SMILES notation for methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate?

The canonical SMILES for methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate 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(COC(=O)NCCOC)=C5C)C(C)C4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate?

The InChIKey is VEYPSPHWHQCHIF-ODNHBOMUSA-N. The full InChI is InChI=1S/C37H43N5O6/c1-8-22-18(2)27-15-31-25(17-48-37(45)38-11-12-46-6)20(4)26(40-31)14-28-19(3)23(9-10-33(44)47-7)35(41-28)24-13-32(43)34-21(5)29(42-36(24)34)16-30(22)39-27/h14-16,19,23,41,43H,8-13,17H2,1-7H3,(H,38,45)/b28-14-,30-16-,31-15-,35-24-.

What are the key properties of methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate?

methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate has a molecular weight of 653.78 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[11-ethyl-4-hydroxy-16-(2-methoxyethylcarbamoyloxymethyl)-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]propanoate is sourced from PubChem (CID 135548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).