methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate

C38H40N4O5 — CID 136703595

About methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate (PubChem CID 136703595) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate
• PubChem CID: 136703595
• Molecular Formula: C38H40N4O5
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.30
• IUPAC Name: methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate
• 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=C/C=C/C(=O)OC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C38H40N4O5/c1-8-23-19(2)28-17-32-24(11-9-10-12-34(44)46-6)20(3)27(40-32)16-29-21(4)25(13-14-35(45)47-7)37(41-29)26-15-33(43)36-22(5)30(42-38(26)36)18-31(23)39-28/h9-12,16-18,21,25,41,43H,8,13-15H2,1-7H3/b11-9+,12-10+,29-16-,31-18-,32-17-,37-26-/t21-,25-/m0/s1
• InChIKey: QWULWMBUKXOOFS-NXXSCIJBSA-N
• XLogP: 6.90
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate?

The IUPAC name of methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate (CID 136703595) is methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate 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=C/C=C/C(=O)OC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate?

The InChIKey is QWULWMBUKXOOFS-NXXSCIJBSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-8-23-19(2)28-17-32-24(11-9-10-12-34(44)46-6)20(3)27(40-32)16-29-21(4)25(13-14-35(45)47-7)37(41-29)26-15-33(43)36-22(5)30(42-38(26)36)18-31(23)39-28/h9-12,16-18,21,25,41,43H,8,13-15H2,1-7H3/b11-9+,12-10+,29-16-,31-18-,32-17-,37-26-/t21-,25-/m0/s1.

What are the key properties of methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate?

methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate has a molecular weight of 632.76 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E)-5-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]penta-2,4-dienoate is sourced from PubChem (CID 136703595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).