(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C20H22F3NO2 — CID 57034399

IUPAC(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)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/h6,8-12,16,24H,3-5,7H2,1-2H3/b24-17+/t10-,11-,12-,16?,18-,19+/m0/s1
InChIKeyABQYUSQQHAEINJ-IMUGZHSTSA-N
MW365.40 g/mol
LogP4.28
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57034399) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57034399
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)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/h6,8-12,16,24H,3-5,7H2,1-2H3/b24-17+/t10-,11-,12-,16?,18-,19+/m0/s1
InChIKeyABQYUSQQHAEINJ-IMUGZHSTSA-N
XLogP4.28
TPSA57.99 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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione 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

(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 90838626
(8R,9S,10R,13S,14S)-4-amino-6-fluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 53697457
(8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 54078948
4-Amino-2-fluoro-androsta-1,4,6-triene-3,17-dione
CID 54090695
(6R,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54323885
(6S,8R,9S,10S,13S,14S)-4-amino-2,6-difluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54323886
(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
(8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350831
(6R,8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008433
(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57014725
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57035918
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57053437

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57034399) is (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C[C@@]2(C)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-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ABQYUSQQHAEINJ-IMUGZHSTSA-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/h6,8-12,16,24H,3-5,7H2,1-2H3/b24-17+/t10-,11-,12-,16?,18-,19+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 365.40 g/mol, XLogP of 4.28, 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-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57034399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).