(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid

C21H27F3O5S — CID 57238424

About (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid (PubChem CID 57238424) has the molecular formula C21H27F3O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
• PubChem CID: 57238424
• Molecular Formula: C21H27F3O5S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.15
• IUPAC Name: (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)C(F)(F)F)C(C(=O)O)C[C@]3(C)[C@@H]1CC2
• InChI: InChI=1S/C21H27F3O5S/c1-19-8-3-4-15(19)13-6-5-12-10-17(29-30(27,28)21(22,23)24)14(18(25)26)11-20(12,2)16(13)7-9-19/h5,10,13-16H,3-4,6-9,11H2,1-2H3,(H,25,26)/t13-,14?,15-,16+,19-,20-/m0/s1
• InChIKey: LGURLAHWLFABPL-FSIHYXCMSA-N
• XLogP: 5.01
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?

The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid (CID 57238424) is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid.

What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?

The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)C(F)(F)F)C(C(=O)O)C[C@]3(C)[C@@H]1CC2.

What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?

The InChIKey is LGURLAHWLFABPL-FSIHYXCMSA-N. The full InChI is InChI=1S/C21H27F3O5S/c1-19-8-3-4-15(19)13-6-5-12-10-17(29-30(27,28)21(22,23)24)14(18(25)26)11-20(12,2)16(13)7-9-19/h5,10,13-16H,3-4,6-9,11H2,1-2H3,(H,25,26)/t13-,14?,15-,16+,19-,20-/m0/s1.

What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid?

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid is sourced from PubChem (CID 57238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).