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

C19H26F2O2 — CID 57220531

IUPAC(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C(O)C[C@@]43C)[C@@H]1CC(F)(F)C2
InChIInChI=1S/C19H26F2O2/c1-17-6-5-13-12(14(17)8-19(20,21)10-17)4-3-11-7-15(22)16(23)9-18(11,13)2/h7,12-14,16,23H,3-6,8-10H2,1-2H3/t12-,13-,14+,16?,17-,18+/m1/s1
InChIKeyHQGYJGNUEYSGPO-RSNFVWLGSA-N
MW324.41 g/mol
LogP4.12
Rot. Bonds

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

(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57220531) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57220531
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C(O)C[C@@]43C)[C@@H]1CC(F)(F)C2
InChIInChI=1S/C19H26F2O2/c1-17-6-5-13-12(14(17)8-19(20,21)10-17)4-3-11-7-15(22)16(23)9-18(11,13)2/h7,12-14,16,23H,3-6,8-10H2,1-2H3/t12-,13-,14+,16?,17-,18+/m1/s1
InChIKeyHQGYJGNUEYSGPO-RSNFVWLGSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22842098
(2S,8R,9S,10R,13S,14S,17S)-2-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10471150
(2R,8R,9S,10S,13S,14S)-2-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14779106
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 162985168
(8S,9R,10R,13S,14S)-2-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57324801

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57220531) is (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C(O)C[C@@]43C)[C@@H]1CC(F)(F)C2.
What is the InChIKey of (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HQGYJGNUEYSGPO-RSNFVWLGSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-17-6-5-13-12(14(17)8-19(20,21)10-17)4-3-11-7-15(22)16(23)9-18(11,13)2/h7,12-14,16,23H,3-6,8-10H2,1-2H3/t12-,13-,14+,16?,17-,18+/m1/s1.
What are the key properties of (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 324.41 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57220531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).