(5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid

C20H28F4O3S — CID 159146268

About (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid

(5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid (PubChem CID 159146268) has the molecular formula C20H28F4O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
• PubChem CID: 159146268
• Molecular Formula: C20H28F4O3S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.17
• IUPAC Name: (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C(F)=CC=C[C@]3(C)[C@H]1CC2.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C19H27F.CHF3O3S/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18;2-1(3,4)8(5,6)7/h4,6,11,13-16H,3,5,7-10,12H2,1-2H3;(H,5,6,7)/t13-,14-,15-,16-,18-,19+;/m0./s1
• InChIKey: KISJMZHPXZWWPL-BPEYRCGCSA-N
• XLogP: 6.05
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?

The IUPAC name of (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid (CID 159146268) is (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid.

What is the SMILES notation for (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?

The canonical SMILES for (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C(F)=CC=C[C@]3(C)[C@H]1CC2.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?

The InChIKey is KISJMZHPXZWWPL-BPEYRCGCSA-N. The full InChI is InChI=1S/C19H27F.CHF3O3S/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18;2-1(3,4)8(5,6)7/h4,6,11,13-16H,3,5,7-10,12H2,1-2H3;(H,5,6,7)/t13-,14-,15-,16-,18-,19+;/m0./s1.

What are the key properties of (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?

(5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid has a molecular weight of 424.50 g/mol, XLogP of 6.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9S,10R,13S,14S)-4-fluoro-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene;trifluoromethanesulfonic acid is sourced from PubChem (CID 159146268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).