(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

C22H21F7O3 — CID 635289

About (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate

(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 635289) has the molecular formula C22H21F7O3 and a molecular weight of 466.39 g/mol. Its IUPAC name is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 635289
• Molecular Formula: C22H21F7O3
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.14
• IUPAC Name: (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CC12CCC3c4ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc4CCC3C1CCC2=O
• InChI: InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3
• InChIKey: VPKYJRGMBQKKDH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 635289) is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC12CCC3c4ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc4CCC3C1CCC2=O.

What is the InChIKey of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is VPKYJRGMBQKKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3.

What are the key properties of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate?

(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 466.39 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 635289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).