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

C19H20F4O4S — CID 10093577

IUPAC[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1C[C@H](F)C2=O
InChIInChI=1S/C19H20F4O4S/c1-18-7-6-13-12-5-3-11(27-28(25,26)19(21,22)23)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKeyMZLUIOPUJTUEGV-LFRCEIEQSA-N
MW420.42 g/mol
LogP4.29
Rot. Bonds2

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

[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 10093577) has the molecular formula C19H20F4O4S and a molecular weight of 420.42 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16S)-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[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID10093577
Molecular FormulaC19H20F4O4S
Molecular Weight420.42 g/mol
Exact Mass420.10
IUPAC Name[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1C[C@H](F)C2=O
InChIInChI=1S/C19H20F4O4S/c1-18-7-6-13-12-5-3-11(27-28(25,26)19(21,22)23)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKeyMZLUIOPUJTUEGV-LFRCEIEQSA-N
XLogP4.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.29
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 [(8R,9S,13S,14S,16S)-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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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
[(8S,9S,13S,14S)-17-(4-ethenylphenyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 138969446
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 20638729
[(8R,9S,13S,14S,17R)-16-fluoro-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 91589139
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16S)-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 [(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 10093577) is [(8R,9S,13S,14S,16S)-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 [(8R,9S,13S,14S,16S)-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 [(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1C[C@H](F)C2=O.
What is the InChIKey of [(8R,9S,13S,14S,16S)-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 MZLUIOPUJTUEGV-LFRCEIEQSA-N. The full InChI is InChI=1S/C19H20F4O4S/c1-18-7-6-13-12-5-3-11(27-28(25,26)19(21,22)23)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24/h3,5,8,13-16H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8R,9S,13S,14S,16S)-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 420.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16S)-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 10093577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).