(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene

C18H26F2 — CID 154182388

IUPAC(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC2(F)F
InChIInChI=1S/C18H26F2/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18(17,19)20/h4,13-16H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyNARJFGBWEQHYDA-BIVLZKPYSA-N
MW280.40 g/mol
LogP5.58
Rot. Bonds

About (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 154182388) has the molecular formula C18H26F2 and a molecular weight of 280.40 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID154182388
Molecular FormulaC18H26F2
Molecular Weight280.40 g/mol
Exact Mass280.20
IUPAC Name(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC2(F)F
InChIInChI=1S/C18H26F2/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18(17,19)20/h4,13-16H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyNARJFGBWEQHYDA-BIVLZKPYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene 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

(8R,9S,10R,13S,14S,17R)-13-methyl-17-[(E)-prop-1-enyl]-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 167581525
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5857
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22794413
(8R,9R,10R,13R)-13-methyl-1,2,3,6,7,8,9,10,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 141158398
(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 22794964
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 71587177
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-ethyl-16-methylidene-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11749029
(8S,9S,10R,11E,13S,14S,17S)-11-(fluoromethylidene)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70478112
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 142858892

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 154182388) is (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC2(F)F.
What is the InChIKey of (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is NARJFGBWEQHYDA-BIVLZKPYSA-N. The full InChI is InChI=1S/C18H26F2/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18(17,19)20/h4,13-16H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 280.40 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17,17-difluoro-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154182388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).