13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H21F3O2 — CID 77305133

IUPAC13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(OC(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C19H21F3O2/c1-18-9-8-14-13-5-3-12(24-19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3
InChIKeyZYRRJEUYCHGAAI-UHFFFAOYSA-N
MW338.37 g/mol
LogP5.01
Rot. Bonds1

About 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 77305133) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID77305133
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(OC(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C19H21F3O2/c1-18-9-8-14-13-5-3-12(24-19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3
InChIKeyZYRRJEUYCHGAAI-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(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)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 122376622
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
[(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
(13S)-3-[2-[[dimethyl-[2-methyl-1-[[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]propan-2-yl]silyl]oxy-dimethylsilyl]-2-methylpropoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66960288
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894

Frequently Asked Questions

What is the IUPAC name of 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 77305133) is 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC12CCC3c4ccc(OC(F)(F)F)cc4CCC3C1CCC2=O.
What is the InChIKey of 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZYRRJEUYCHGAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2/c1-18-9-8-14-13-5-3-12(24-19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h3,5,10,14-16H,2,4,6-9H2,1H3.
What are the key properties of 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 338.37 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 77305133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).