(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C21H24ClFO2 — CID 18632009

IUPAC(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(Cl)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@@H]2C1C
InChIInChI=1S/C21H24ClFO2/c1-10-11(2)17-18(22)15(24)6-8-20(17,3)12-5-7-21(4)13(16(10)12)9-14(23)19(21)25/h6,8,10,12-14,16H,2,5,7,9H2,1,3-4H3/t10?,12-,13-,14?,16+,20+,21-/m0/s1
InChIKeyUYZKKZCVZNFCDS-UHAUOFICSA-N
MW362.87 g/mol
LogP4.79
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18632009) has the molecular formula C21H24ClFO2 and a molecular weight of 362.87 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18632009
Molecular FormulaC21H24ClFO2
Molecular Weight362.87 g/mol
Exact Mass362.14
IUPAC Name(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(Cl)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@@H]2C1C
InChIInChI=1S/C21H24ClFO2/c1-10-11(2)17-18(22)15(24)6-8-20(17,3)12-5-7-21(4)13(16(10)12)9-14(23)19(21)25/h6,8,10,12-14,16H,2,5,7,9H2,1,3-4H3/t10?,12-,13-,14?,16+,20+,21-/m0/s1
InChIKeyUYZKKZCVZNFCDS-UHAUOFICSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-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

[(7S,8R,9S,10R,13S,14S,16S)-16-fluoro-7,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386740
[(7S,8R,9S,10S,13S,14S,16S)-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386225
(7S,8R,9S,10S,13S,14S,16R)-4-ethylsulfanyl-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386762
(8R,9S,10R,13S,14S)-4,16-difluoro-10,13-dimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632048
[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386462
(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
(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632053
(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 18635184
(1S,2R,11R,12S,14S,16S)-14-fluoro-2,16-dimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
CID 88624568
(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134
S-[(8R,9S,10S,13S,14S,16R)-16-fluoro-1,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624082
(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386816

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18632009) is (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C2=C(Cl)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@@H]2C1C.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UYZKKZCVZNFCDS-UHAUOFICSA-N. The full InChI is InChI=1S/C21H24ClFO2/c1-10-11(2)17-18(22)15(24)6-8-20(17,3)12-5-7-21(4)13(16(10)12)9-14(23)19(21)25/h6,8,10,12-14,16H,2,5,7,9H2,1,3-4H3/t10?,12-,13-,14?,16+,20+,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 362.87 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-chloro-16-fluoro-7,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18632009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).