(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C23H32ClFO2 — CID 68871365

About (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 68871365) has the molecular formula C23H32ClFO2 and a molecular weight of 394.96 g/mol. Its IUPAC name is (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 68871365
• Molecular Formula: C23H32ClFO2
• Molecular Weight: 394.96 g/mol
• Exact Mass: 394.21
• IUPAC Name: (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12C[C@H](F)[C@H]3[C@@H]([C@H](CCCCCCl)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
• InChI: InChI=1S/C23H32ClFO2/c1-23-13-19(25)22-17-7-6-16(26)12-15(17)11-14(5-3-2-4-10-24)21(22)18(23)8-9-20(23)27/h12,14,17-19,21-22H,2-11,13H2,1H3/t14-,17+,18+,19+,21+,22+,23+/m1/s1
• InChIKey: QKQBMRSKEDDRHA-UXPCPDBYSA-N
• XLogP: 5.67
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 68871365) is (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](F)[C@H]3[C@@H]([C@H](CCCCCCl)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.

What is the InChIKey of (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is QKQBMRSKEDDRHA-UXPCPDBYSA-N. The full InChI is InChI=1S/C23H32ClFO2/c1-23-13-19(25)22-17-7-6-16(26)12-15(17)11-14(5-3-2-4-10-24)21(22)18(23)8-9-20(23)27/h12,14,17-19,21-22H,2-11,13H2,1H3/t14-,17+,18+,19+,21+,22+,23+/m1/s1.

What are the key properties of (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?

(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 394.96 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 68871365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).