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

C19H21F3O2 — CID 67512411

IUPAC(8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=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/t14-,15-,16+,18+/m1/s1
InChIKeyZYRRJEUYCHGAAI-CBZIJGRNSA-N
MW338.37 g/mol
LogP5.01
Rot. Bonds1

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

(8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 67512411) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(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-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID67512411
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=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/t14-,15-,16+,18+/m1/s1
InChIKeyZYRRJEUYCHGAAI-CBZIJGRNSA-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 (8R,9S,13S,14S)-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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(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-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 67512411) is (8R,9S,13S,14S)-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 (8R,9S,13S,14S)-13-methyl-3-(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-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZYRRJEUYCHGAAI-CBZIJGRNSA-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/t14-,15-,16+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-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 (8R,9S,13S,14S)-13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67512411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).