[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C21H24F4O4S — CID 10072340

IUPAC[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1C[C@]2(C)C(=O)[C@@H](F)C[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3[C@@H]12
InChIInChI=1S/C21H24F4O4S/c1-3-11-10-20(2)16(9-17(22)19(20)26)15-6-4-12-8-13(5-7-14(12)18(11)15)29-30(27,28)21(23,24)25/h5,7-8,11,15-18H,3-4,6,9-10H2,1-2H3/t11-,15-,16-,17-,18+,20-/m0/s1
InChIKeyOMGFKBJJOHHFOZ-ZRIHBCSQSA-N
MW448.48 g/mol
LogP4.92
Rot. Bonds3

About [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 10072340) has the molecular formula C21H24F4O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID10072340
Molecular FormulaC21H24F4O4S
Molecular Weight448.48 g/mol
Exact Mass448.13
IUPAC Name[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1C[C@]2(C)C(=O)[C@@H](F)C[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3[C@@H]12
InChIInChI=1S/C21H24F4O4S/c1-3-11-10-20(2)16(9-17(22)19(20)26)15-6-4-12-8-13(5-7-14(12)18(11)15)29-30(27,28)21(23,24)25/h5,7-8,11,15-18H,3-4,6,9-10H2,1-2H3/t11-,15-,16-,17-,18+,20-/m0/s1
InChIKeyOMGFKBJJOHHFOZ-ZRIHBCSQSA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 10072340) is [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is CC[C@H]1C[C@]2(C)C(=O)[C@@H](F)C[C@H]2[C@@H]2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3[C@@H]12.
What is the InChIKey of [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is OMGFKBJJOHHFOZ-ZRIHBCSQSA-N. The full InChI is InChI=1S/C21H24F4O4S/c1-3-11-10-20(2)16(9-17(22)19(20)26)15-6-4-12-8-13(5-7-14(12)18(11)15)29-30(27,28)21(23,24)25/h5,7-8,11,15-18H,3-4,6,9-10H2,1-2H3/t11-,15-,16-,17-,18+,20-/m0/s1.
What are the key properties of [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 448.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11S,13S,14S,16S)-11-ethyl-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10072340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).