(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

C22H28FNO2 — CID 57180790

IUPAC(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H28FNO2/c1-11-9-16(25)20(24)19-13(10-23)12(2)18-14-5-6-17(26)21(14,3)8-7-15(18)22(11,19)4/h9-10,12,14-15,18-19,24H,5-8H2,1-4H3/b13-10?,24-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1
InChIKeyLDTZXMAQVNCGKP-HYRMORKYSA-N
MW357.47 g/mol
LogP4.67
Rot. Bonds

About (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57180790) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57180790
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H28FNO2/c1-11-9-16(25)20(24)19-13(10-23)12(2)18-14-5-6-17(26)21(14,3)8-7-15(18)22(11,19)4/h9-10,12,14-15,18-19,24H,5-8H2,1-4H3/b13-10?,24-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1
InChIKeyLDTZXMAQVNCGKP-HYRMORKYSA-N
XLogP4.67
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.67
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'}

Analyze (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[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

(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57205344
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631871
(1S,2R,3R,10S,11R,12S,16S)-9-(fluoromethylidene)-2,3,10,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 57182762
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57002997
(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,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57176600
(8R,9R,10R,13S,14S)-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 56996570
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 171343487
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 57180790) is (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=CF)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is LDTZXMAQVNCGKP-HYRMORKYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-11-9-16(25)20(24)19-13(10-23)12(2)18-14-5-6-17(26)21(14,3)8-7-15(18)22(11,19)4/h9-10,12,14-15,18-19,24H,5-8H2,1-4H3/b13-10?,24-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 357.47 g/mol, XLogP of 4.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57180790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).