S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate

C22H26BrF3O4S — CID 155759269

IUPACS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
SMILESC[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(Br)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChIInChI=1S/C22H26BrF3O4S/c1-10-4-12-13-7-15(25)14-5-11(27)6-16(23)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-24/h5-6,10,12-13,15,17,28,30H,4,7-9H2,1-3H3/t10-,12+,13?,15+,17+,19+,20-,21+,22+/m1/s1
InChIKeyAUUJZQHGNWJVON-PJAZHRECSA-N
MW523.41 g/mol
LogP4.19
Rot. Bonds2

About S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate

S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 155759269) has the molecular formula C22H26BrF3O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
PubChem CID155759269
Molecular FormulaC22H26BrF3O4S
Molecular Weight523.41 g/mol
Exact Mass522.07
IUPAC NameS-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
SMILESC[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(Br)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChIInChI=1S/C22H26BrF3O4S/c1-10-4-12-13-7-15(25)14-5-11(27)6-16(23)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-24/h5-6,10,12-13,15,17,28,30H,4,7-9H2,1-3H3/t10-,12+,13?,15+,17+,19+,20-,21+,22+/m1/s1
InChIKeyAUUJZQHGNWJVON-PJAZHRECSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate with MolForge

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Related Compounds

S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 177323722
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;pentanoic acid
CID 87334488
S-(hydroxymethyl) (6S,9R,11S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 58653075
S-(chloromethyl) (6S,8S,9R,10R,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 172873972
S-(fluoromethyl) 9-ethyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 91492763
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;furan-2-carboxylic acid
CID 87486840
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-11-methoxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 59810121
[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate
CID 171662612
S-(2-diethoxyphosphorylethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 59810199
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
The IUPAC name of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate (CID 155759269) is S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
The canonical SMILES for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate is C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(Br)[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
The InChIKey is AUUJZQHGNWJVON-PJAZHRECSA-N. The full InChI is InChI=1S/C22H26BrF3O4S/c1-10-4-12-13-7-15(25)14-5-11(27)6-16(23)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-24/h5-6,10,12-13,15,17,28,30H,4,7-9H2,1-3H3/t10-,12+,13?,15+,17+,19+,20-,21+,22+/m1/s1.
What are the key properties of S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 523.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17R)-1-bromo-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 155759269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).