(16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C29H38N2O2 — CID 53491214

About (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 53491214) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 53491214
• Molecular Formula: C29H38N2O2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.29
• IUPAC Name: (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: CCCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)/C(=C/c3cnn(C)c3)CC12
• InChI: InChI=1S/C29H38N2O2/c1-4-5-6-7-14-33-23-9-11-24-21(16-23)8-10-26-25(24)12-13-29(2)27(26)17-22(28(29)32)15-20-18-30-31(3)19-20/h9,11,15-16,18-19,25-27H,4-8,10,12-14,17H2,1-3H3/b22-15+
• InChIKey: WVXXEBLHRGPWQV-PXLXIMEGSA-N
• XLogP: 6.50
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 53491214) is (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CCCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)/C(=C/c3cnn(C)c3)CC12.

What is the InChIKey of (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is WVXXEBLHRGPWQV-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-4-5-6-7-14-33-23-9-11-24-21(16-23)8-10-26-25(24)12-13-29(2)27(26)17-22(28(29)32)15-20-18-30-31(3)19-20/h9,11,15-16,18-19,25-27H,4-8,10,12-14,17H2,1-3H3/b22-15+.

What are the key properties of (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 446.64 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-3-hexoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 53491214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).