(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H23F3O2 — CID 173244279

IUPAC(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@@H]3c4cc(OC(F)(F)F)ccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C20H23F3O2/c1-2-19-10-9-14-15(17(19)7-8-18(19)24)6-4-12-3-5-13(11-16(12)14)25-20(21,22)23/h3,5,11,14-15,17H,2,4,6-10H2,1H3/t14-,15+,17-,19-/m0/s1
InChIKeyVIQFAEANWVRGMX-HIRMHNASSA-N
MW352.40 g/mol
LogP5.40
Rot. Bonds2

About (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 173244279) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID173244279
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@@H]3c4cc(OC(F)(F)F)ccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C20H23F3O2/c1-2-19-10-9-14-15(17(19)7-8-18(19)24)6-4-12-3-5-13(11-16(12)14)25-20(21,22)23/h3,5,11,14-15,17H,2,4,6-10H2,1H3/t14-,15+,17-,19-/m0/s1
InChIKeyVIQFAEANWVRGMX-HIRMHNASSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 173244279) is (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC[C@]12CC[C@@H]3c4cc(OC(F)(F)F)ccc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VIQFAEANWVRGMX-HIRMHNASSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-2-19-10-9-14-15(17(19)7-8-18(19)24)6-4-12-3-5-13(11-16(12)14)25-20(21,22)23/h3,5,11,14-15,17H,2,4,6-10H2,1H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 352.40 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-ethyl-2-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 173244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).