11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

C36H54N2O2 — CID 78153669

About 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (PubChem CID 78153669) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

Molecular Properties

• Compound Name: 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
• PubChem CID: 78153669
• Molecular Formula: C36H54N2O2
• Molecular Weight: 546.84 g/mol
• Exact Mass: 546.42
• IUPAC Name: 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
• SMILES: Cc1c(C=C2CC3(C)C(CCC4(C)C3CCC3C5C6OCC5(CCC6(C)C)CCC34C)C(C)(C)C2=O)cnn1C
• InChI: InChI=1S/C36H54N2O2/c1-22-24(20-37-38(22)9)18-23-19-33(6)26(32(4,5)29(23)39)12-13-35(8)27(33)11-10-25-28-30-31(2,3)14-16-36(28,21-40-30)17-15-34(25,35)7/h18,20,25-28,30H,10-17,19,21H2,1-9H3
• InChIKey: ZZKYIWDKKVRQON-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The IUPAC name of 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (CID 78153669) is 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

What is the SMILES notation for 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The canonical SMILES for 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is Cc1c(C=C2CC3(C)C(CCC4(C)C3CCC3C5C6OCC5(CCC6(C)C)CCC34C)C(C)(C)C2=O)cnn1C.

What is the InChIKey of 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

The InChIKey is ZZKYIWDKKVRQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-22-24(20-37-38(22)9)18-23-19-33(6)26(32(4,5)29(23)39)12-13-35(8)27(33)11-10-25-28-30-31(2,3)14-16-36(28,21-40-30)17-15-34(25,35)7/h18,20,25-28,30H,10-17,19,21H2,1-9H3.

What are the key properties of 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?

11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one has a molecular weight of 546.84 g/mol, XLogP of 8.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(1,5-dimethylpyrazol-4-yl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is sourced from PubChem (CID 78153669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).