(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

C20H22F3NO2 — CID 54333801

IUPAC(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C(N)=C1C(C(F)(F)F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H22F3NO2/c1-18-7-5-12-10(11(18)3-4-15(18)26)9-13(20(21,22)23)16-17(24)14(25)6-8-19(12,16)2/h6,8-12H,3-5,7,24H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyTUAHYKTYFFOYIR-RUVCREKUSA-N
MW365.40 g/mol
LogP3.86
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54333801) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID54333801
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C(N)=C1C(C(F)(F)F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H22F3NO2/c1-18-7-5-12-10(11(18)3-4-15(18)26)9-13(20(21,22)23)16-17(24)14(25)6-8-19(12,16)2/h6,8-12H,3-5,7,24H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1
InChIKeyTUAHYKTYFFOYIR-RUVCREKUSA-N
XLogP3.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione;hydrochloride
CID 86749359
(8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10757493
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10737120
(8R,9S,10R,13S,14S)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859117
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 57285233
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10385742
(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631885
(8R,9S,10S,13S,14S)-2,6-difluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57185953
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67733788
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione (CID 54333801) is (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C(N)=C1C(C(F)(F)F)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is TUAHYKTYFFOYIR-RUVCREKUSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-18-7-5-12-10(11(18)3-4-15(18)26)9-13(20(21,22)23)16-17(24)14(25)6-8-19(12,16)2/h6,8-12H,3-5,7,24H2,1-2H3/t10-,11-,12-,18-,19+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 365.40 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-6-(trifluoromethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54333801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).