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

C24H34ClFO2 — CID 57267237

About (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57267237) has the molecular formula C24H34ClFO2 and a molecular weight of 408.99 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 57267237
• Molecular Formula: C24H34ClFO2
• Molecular Weight: 408.99 g/mol
• Exact Mass: 408.22
• IUPAC Name: (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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(CCCCCCCl)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
• InChI: InChI=1S/C24H34ClFO2/c1-24-14-20(26)23-18-8-7-17(27)13-16(18)12-15(6-4-2-3-5-11-25)22(23)19(24)9-10-21(24)28/h13,15,18-20,22-23H,2-12,14H2,1H3/t15?,18-,19-,20?,22-,23-,24-/m0/s1
• InChIKey: BUSHAYROOKNMRB-OSBSMHFZSA-N
• XLogP: 6.06
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.99
LogP ≤ 5	6.06
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-(6-chlorohexyl)-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-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57267237) is (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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-(6-chlorohexyl)-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-(6-chlorohexyl)-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(CCCCCCCl)CC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.

What is the InChIKey of (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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 BUSHAYROOKNMRB-OSBSMHFZSA-N. The full InChI is InChI=1S/C24H34ClFO2/c1-24-14-20(26)23-18-8-7-17(27)13-16(18)12-15(6-4-2-3-5-11-25)22(23)19(24)9-10-21(24)28/h13,15,18-20,22-23H,2-12,14H2,1H3/t15?,18-,19-,20?,22-,23-,24-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-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-(6-chlorohexyl)-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 408.99 g/mol, XLogP of 6.06, 6 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-(6-chlorohexyl)-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 57267237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).