Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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

C₄₁H₄₀N₄O₄ — CID 135414316

About Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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 135414316) has the molecular formula C₄₁H₄₀N₄O₄ and a molecular weight of 652.80 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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: 135414316
• Molecular Formula: C₄₁H₄₀N₄O₄
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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(/C=C\c2ccc(C=O)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C41H40N4O4/c1-7-27-21(2)32-18-36-28(13-12-25-8-10-26(20-46)11-9-25)22(3)31(43-36)17-33-23(4)29(14-15-38(48)49-6)40(44-33)30-16-37(47)39-24(5)34(45-41(30)39)19-35(27)42-32/h8-13,17-20,23,29,44,47H,7,14-16H2,1-6H3/b13-12-,33-17-,35-19-,36-18-,40-30-/t23-,29-/m0/s1
• InChIKey: HVQILOOXZYYNJW-WEBXKMCTSA-N
• XLogP: 8.14
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
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 Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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 135414316) is methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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(/C=C\c2ccc(C=O)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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 HVQILOOXZYYNJW-WEBXKMCTSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-7-27-21(2)32-18-36-28(13-12-25-8-10-26(20-46)11-9-25)22(3)31(43-36)17-33-23(4)29(14-15-38(48)49-6)40(44-33)30-16-37(47)39-24(5)34(45-41(30)39)19-35(27)42-32/h8-13,17-20,23,29,44,47H,7,14-16H2,1-6H3/b13-12-,33-17-,35-19-,36-18-,40-30-/t23-,29-/m0/s1.

What are the key properties of Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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 652.80 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[(21S,22S)-11-ethyl-16-[(Z)-2-(4-formylphenyl)ethenyl]-4-hydroxy-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 135414316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135414316 — identifiers, structure, computed properties (public domain)

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