17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H32O — CID 22958127

About 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 22958127) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 22958127
• Molecular Formula: C22H32O
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.25
• IUPAC Name: 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCCCC1=CCC2C3CCC4=CC(=O)CCC4C3CCC12C
• InChI: InChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h7,14,18-21H,3-6,8-13H2,1-2H3
• InChIKey: MHVWYWWCAXPVAH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 22958127) is 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCCCC1=CCC2C3CCC4=CC(=O)CCC4C3CCC12C.

What is the InChIKey of 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is MHVWYWWCAXPVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h7,14,18-21H,3-6,8-13H2,1-2H3.

What are the key properties of 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?

17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 312.50 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22958127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).