(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

C20H22F2O2 — CID 18632048

IUPAC(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
SMILESC=C1CC2=C(F)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12
InChIInChI=1S/C20H22F2O2/c1-10-8-13-17(22)15(23)5-7-19(13,2)11-4-6-20(3)12(16(10)11)9-14(21)18(20)24/h5,7,11-12,14,16H,1,4,6,8-9H2,2-3H3/t11-,12-,14?,16+,19+,20-/m0/s1
InChIKeyONOITRYNZXBDKJ-XBSNJQSHSA-N
MW332.39 g/mol
LogP4.27
Rot. Bonds

About (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

(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 (PubChem CID 18632048) has the molecular formula C20H22F2O2 and a molecular weight of 332.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18632048
Molecular FormulaC20H22F2O2
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Name(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
SMILESC=C1CC2=C(F)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12
InChIInChI=1S/C20H22F2O2/c1-10-8-13-17(22)15(23)5-7-19(13,2)11-4-6-20(3)12(16(10)11)9-14(21)18(20)24/h5,7,11-12,14,16H,1,4,6,8-9H2,2-3H3/t11-,12-,14?,16+,19+,20-/m0/s1
InChIKeyONOITRYNZXBDKJ-XBSNJQSHSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC2=C(F)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is ONOITRYNZXBDKJ-XBSNJQSHSA-N. The full InChI is InChI=1S/C20H22F2O2/c1-10-8-13-17(22)15(23)5-7-19(13,2)11-4-6-20(3)12(16(10)11)9-14(21)18(20)24/h5,7,11-12,14,16H,1,4,6,8-9H2,2-3H3/t11-,12-,14?,16+,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.39 g/mol, XLogP of 4.27, 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)-4,16-difluoro-10,13-dimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18632048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).