(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

C19H23ClFNO2 — CID 86749359

IUPAC(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
SMILESC[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C19H22FNO2.ClH/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;/h3-4,9-12H,5-8,21H2,1-2H3;1H/t10-,11-,12-,18-,19+;/m0./s1
InChIKeyBAXRDZLEYKTJNR-FZFZKCAVSA-N
MW351.85 g/mol
LogP3.64
Rot. Bonds

About (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

(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 (PubChem CID 86749359) has the molecular formula C19H23ClFNO2 and a molecular weight of 351.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86749359
Molecular FormulaC19H23ClFNO2
Molecular Weight351.85 g/mol
Exact Mass351.14
IUPAC Name(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
SMILESC[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C19H22FNO2.ClH/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;/h3-4,9-12H,5-8,21H2,1-2H3;1H/t10-,11-,12-,18-,19+;/m0./s1
InChIKeyBAXRDZLEYKTJNR-FZFZKCAVSA-N
XLogP3.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
N-[(8R,9S,10S,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetamide
CID 67733777
(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,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57041810
(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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71477254
N-[(1R,2S,10S,11S,14S,18S)-8-fluoro-10,14-dimethyl-7,15-dioxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-dien-6-yl]acetamide
CID 22859495
(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
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=C(F)C(=O)C(N)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (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?
The InChIKey is BAXRDZLEYKTJNR-FZFZKCAVSA-N. The full InChI is InChI=1S/C19H22FNO2.ClH/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;/h3-4,9-12H,5-8,21H2,1-2H3;1H/t10-,11-,12-,18-,19+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 351.85 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86749359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).