17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile

C22H31NO — CID 166979629

About 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile

17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile (PubChem CID 166979629) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile.

Molecular Properties

• Compound Name: 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile
• PubChem CID: 166979629
• Molecular Formula: C22H31NO
• Molecular Weight: 325.50 g/mol
• Exact Mass: 325.24
• IUPAC Name: 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile
• SMILES: CC(=O)C1CCC2C3CC=C4CC(C#N)CCC4(C)C3CCC12C
• InChI: InChI=1S/C22H31NO/c1-14(24)18-6-7-19-17-5-4-16-12-15(13-23)8-10-21(16,2)20(17)9-11-22(18,19)3/h4,15,17-20H,5-12H2,1-3H3
• InChIKey: QETVUMCGFGQMBN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 40.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile?

The IUPAC name of 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile (CID 166979629) is 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile.

What is the SMILES notation for 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile?

The canonical SMILES for 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile is CC(=O)C1CCC2C3CC=C4CC(C#N)CCC4(C)C3CCC12C.

What is the InChIKey of 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile?

The InChIKey is QETVUMCGFGQMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-14(24)18-6-7-19-17-5-4-16-12-15(13-23)8-10-21(16,2)20(17)9-11-22(18,19)3/h4,15,17-20H,5-12H2,1-3H3.

What are the key properties of 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile?

17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile has a molecular weight of 325.50 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile is sourced from PubChem (CID 166979629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).