(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

C19H24FNO2 — CID 57176600

IUPAC(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
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h9-13,21H,3-8H2,1-2H3/b21-16-/t10-,11-,12-,13?,18-,19+/m0/s1
InChIKeyIEGSHKMGOGRLLN-UVQIGNQYSA-N
MW317.40 g/mol
LogP3.87
Rot. Bonds

About (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

(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 (PubChem CID 57176600) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57176600
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(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
SMILES[H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h9-13,21H,3-8H2,1-2H3/b21-16-/t10-,11-,12-,13?,18-,19+/m0/s1
InChIKeyIEGSHKMGOGRLLN-UVQIGNQYSA-N
XLogP3.87
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
(8R,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70465089
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(5S,8R,9S,10R,13S,14S)-13-methyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10108075
(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
3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123971279
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
CID 58356492
CID 58356492
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-17'-one
CID 154164000
(2R,11S,12S,16S)-2,16-dimethyl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-5-ene-7,15-dione
CID 57385148

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\C(=O)C(F)=C[C@@]2(C)C1CC[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)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IEGSHKMGOGRLLN-UVQIGNQYSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-18-8-7-12-10(11(18)5-6-15(18)22)3-4-13-16(21)17(23)14(20)9-19(12,13)2/h9-13,21H,3-8H2,1-2H3/b21-16-/t10-,11-,12-,13?,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.40 g/mol, XLogP of 3.87, 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)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57176600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).