(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C21H25F3O2 — CID 162541361

IUPAC(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C=CC3=C4CCC(=O)C=C4CC(C)[C@H]3[C@@H]1CCC2(O)C(F)(F)F
InChIInChI=1S/C21H25F3O2/c1-3-19-8-6-16-15-5-4-14(25)11-13(15)10-12(2)18(16)17(19)7-9-20(19,26)21(22,23)24/h6,8,11-12,17-18,26H,3-5,7,9-10H2,1-2H3/t12?,17-,18+,19-,20?/m0/s1
InChIKeyCBNFHROYLYFAST-CZQAQVTCSA-N
MW366.42 g/mol
LogP4.90
Rot. Bonds1

About (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162541361) has the molecular formula C21H25F3O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID162541361
Molecular FormulaC21H25F3O2
Molecular Weight366.42 g/mol
Exact Mass366.18
IUPAC Name(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C=CC3=C4CCC(=O)C=C4CC(C)[C@H]3[C@@H]1CCC2(O)C(F)(F)F
InChIInChI=1S/C21H25F3O2/c1-3-19-8-6-16-15-5-4-14(25)11-13(15)10-12(2)18(16)17(19)7-9-20(19,26)21(22,23)24/h6,8,11-12,17-18,26H,3-5,7,9-10H2,1-2H3/t12?,17-,18+,19-,20?/m0/s1
InChIKeyCBNFHROYLYFAST-CZQAQVTCSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-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

(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 162541360
(8R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124514474
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70348629
(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(8R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13041692
(13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163367279
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
(11R,13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(trifluoromethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10321961
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 174178247
11-(4-ethylsulfanylphenyl)-17-hydroxy-13-methyl-17-(2,3,3-trifluorobutan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123854993
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87338232

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 162541361) is (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC[C@]12C=CC3=C4CCC(=O)C=C4CC(C)[C@H]3[C@@H]1CCC2(O)C(F)(F)F.
What is the InChIKey of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CBNFHROYLYFAST-CZQAQVTCSA-N. The full InChI is InChI=1S/C21H25F3O2/c1-3-19-8-6-16-15-5-4-14(25)11-13(15)10-12(2)18(16)17(19)7-9-20(19,26)21(22,23)24/h6,8,11-12,17-18,26H,3-5,7,9-10H2,1-2H3/t12?,17-,18+,19-,20?/m0/s1.
What are the key properties of (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 366.42 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13-ethyl-17-hydroxy-7-methyl-17-(trifluoromethyl)-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162541361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).