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

C23H32BrFO2 — CID 57301640

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

(8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57301640) has the molecular formula C23H32BrFO2 and a molecular weight of 439.41 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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: (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 57301640
• Molecular Formula: C23H32BrFO2
• Molecular Weight: 439.41 g/mol
• Exact Mass: 438.16
• IUPAC Name: (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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@]12CC(F)[C@H]3[C@@H](C(CCCCCBr)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
• InChI: InChI=1S/C23H32BrFO2/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-/m0/s1
• InChIKey: QXBGWAVQSLNUOT-NDYTWONISA-N
• XLogP: 5.83
• 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	439.41
LogP ≤ 5	5.83
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 (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57301640) is (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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@]12CC(F)[C@H]3[C@@H](C(CCCCCBr)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.

What is the InChIKey of (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 QXBGWAVQSLNUOT-NDYTWONISA-N. The full InChI is InChI=1S/C23H32BrFO2/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-/m0/s1.

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

(8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 439.41 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S)-7-(5-bromopentyl)-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 57301640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).