(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C19H25F3O — CID 171642753

IUPAC(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3C(CCC4CC(C(F)(F)F)CC[C@@H]43)C1C=CC2=O
InChIInChI=1S/C19H25F3O/c1-18-9-8-14-13-5-3-12(19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h6-7,11-16H,2-5,8-10H2,1H3/t11?,12?,13-,14?,15?,16?,18-/m0/s1
InChIKeyZFQBLSXFLDKRCV-HMNBYKQISA-N
MW326.40 g/mol
LogP5.16
Rot. Bonds

About (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 171642753) has the molecular formula C19H25F3O and a molecular weight of 326.40 g/mol. Its IUPAC name is (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID171642753
Molecular FormulaC19H25F3O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3C(CCC4CC(C(F)(F)F)CC[C@@H]43)C1C=CC2=O
InChIInChI=1S/C19H25F3O/c1-18-9-8-14-13-5-3-12(19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h6-7,11-16H,2-5,8-10H2,1H3/t11?,12?,13-,14?,15?,16?,18-/m0/s1
InChIKeyZFQBLSXFLDKRCV-HMNBYKQISA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
(8R,9R,10S,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57349361
(3R,9R,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 142622942
(3S,5R,8R,10S,13S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154694612
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 171643030
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125027877
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643236
1-[(13S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171642409
17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane
CID 171642407
(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane
CID 145442981

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 171642753) is (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3C(CCC4CC(C(F)(F)F)CC[C@@H]43)C1C=CC2=O.
What is the InChIKey of (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZFQBLSXFLDKRCV-HMNBYKQISA-N. The full InChI is InChI=1S/C19H25F3O/c1-18-9-8-14-13-5-3-12(19(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)23/h6-7,11-16H,2-5,8-10H2,1H3/t11?,12?,13-,14?,15?,16?,18-/m0/s1.
What are the key properties of (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 326.40 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 171642753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).