(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one

C20H30F2O — CID 57070371

IUPAC(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESCC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(F)(F)C[C@@H]34)[C@@]2(C)CC1=O
InChIInChI=1S/C20H30F2O/c1-12-8-13-4-5-14-15(19(13,3)10-17(12)23)6-7-18(2)11-20(21,22)9-16(14)18/h12-16H,4-11H2,1-3H3/t12?,13?,14-,15-,16+,18-,19+/m1/s1
InChIKeyQMWXBDVZDAHKII-PEEOAVNCSA-N
MW324.45 g/mol
LogP5.48
Rot. Bonds

About (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one

(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one (PubChem CID 57070371) has the molecular formula C20H30F2O and a molecular weight of 324.45 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one
PubChem CID57070371
Molecular FormulaC20H30F2O
Molecular Weight324.45 g/mol
Exact Mass324.23
IUPAC Name(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESCC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(F)(F)C[C@@H]34)[C@@]2(C)CC1=O
InChIInChI=1S/C20H30F2O/c1-12-8-13-4-5-14-15(19(13,3)10-17(12)23)6-7-18(2)11-20(21,22)9-16(14)18/h12-16H,4-11H2,1-3H3/t12?,13?,14-,15-,16+,18-,19+/m1/s1
InChIKeyQMWXBDVZDAHKII-PEEOAVNCSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one with MolForge

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Related Compounds

(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 91749067
[(3R,5S,8R,9S,10S,13S,14S,17R)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70501715
[(8R,9R,10S,13S,14S)-3,10,13-trimethyl-2-oxo-16-piperidin-1-yl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70501716
(3R,5S,8S,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 20758703
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(3R,8R,9S,10S,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,16-dione
CID 10806504
(3R,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 99601545
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67848477
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one?
The IUPAC name of (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one (CID 57070371) is (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one is CC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CC(F)(F)C[C@@H]34)[C@@]2(C)CC1=O.
What is the InChIKey of (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one?
The InChIKey is QMWXBDVZDAHKII-PEEOAVNCSA-N. The full InChI is InChI=1S/C20H30F2O/c1-12-8-13-4-5-14-15(19(13,3)10-17(12)23)6-7-18(2)11-20(21,22)9-16(14)18/h12-16H,4-11H2,1-3H3/t12?,13?,14-,15-,16+,18-,19+/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one?
(8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one has a molecular weight of 324.45 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-16,16-difluoro-3,10,13-trimethyl-3,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 57070371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).