(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione

C19H22F2O3 — CID 154174753

IUPAC(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
SMILESC[C@]12CCC(=O)C(F)(F)C1=CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22F2O3/c1-17-8-7-15(24)19(20,21)13(17)5-3-10-11-4-6-14(23)18(11,2)9-12(22)16(10)17/h5,10-11,16H,3-4,6-9H2,1-2H3/t10-,11-,16+,17-,18-/m0/s1
InChIKeyPESXXJYFCGHCDR-GLOZSXEUSA-N
MW336.38 g/mol
LogP3.51
Rot. Bonds

About (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione

(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione (PubChem CID 154174753) has the molecular formula C19H22F2O3 and a molecular weight of 336.38 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
PubChem CID154174753
Molecular FormulaC19H22F2O3
Molecular Weight336.38 g/mol
Exact Mass336.15
IUPAC Name(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
SMILESC[C@]12CCC(=O)C(F)(F)C1=CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H22F2O3/c1-17-8-7-15(24)19(20,21)13(17)5-3-10-11-4-6-14(23)18(11,2)9-12(22)16(10)17/h5,10-11,16H,3-4,6-9H2,1-2H3/t10-,11-,16+,17-,18-/m0/s1
InChIKeyPESXXJYFCGHCDR-GLOZSXEUSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione with MolForge

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Related Compounds

10,13-dimethyl-1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 18978440
6,9a,11a-trimethyl-3,3a,3b,4,8,9,9b,11-octahydro-2H-indeno[5,4-f]quinoline-1,7,10-trione
CID 129193798
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
(3S,8R,9S,10R,13S,14S)-3-(fluoromethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 54455472
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 6795224

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The IUPAC name of (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione (CID 154174753) is (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The canonical SMILES for (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione is C[C@]12CCC(=O)C(F)(F)C1=CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The InChIKey is PESXXJYFCGHCDR-GLOZSXEUSA-N. The full InChI is InChI=1S/C19H22F2O3/c1-17-8-7-15(24)19(20,21)13(17)5-3-10-11-4-6-14(23)18(11,2)9-12(22)16(10)17/h5,10-11,16H,3-4,6-9H2,1-2H3/t10-,11-,16+,17-,18-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione has a molecular weight of 336.38 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione is sourced from PubChem (CID 154174753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).