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

C22H26F4O4S — CID 177323722

IUPACS-(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
SMILESC[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(F)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChIInChI=1S/C22H26F4O4S/c1-10-4-12-13-7-15(24)14-5-11(27)6-16(25)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-23/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
InChIKeyDDZMNMAGJXDNLO-KDWZIXFKSA-N
MW462.51 g/mol
LogP3.77
Rot. Bonds2

About 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

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 (PubChem CID 177323722) has the molecular formula C22H26F4O4S and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-(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
PubChem CID177323722
Molecular FormulaC22H26F4O4S
Molecular Weight462.51 g/mol
Exact Mass462.15
IUPAC NameS-(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
SMILESC[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(F)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
InChIInChI=1S/C22H26F4O4S/c1-10-4-12-13-7-15(24)14-5-11(27)6-16(25)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-23/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
InChIKeyDDZMNMAGJXDNLO-KDWZIXFKSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.77
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)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate 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

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
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)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=C(F)[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)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
The InChIKey is DDZMNMAGJXDNLO-KDWZIXFKSA-N. The full InChI is InChI=1S/C22H26F4O4S/c1-10-4-12-13-7-15(24)14-5-11(27)6-16(25)20(14,3)21(13,26)17(28)8-19(12,2)22(10,30)18(29)31-9-23/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)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate?
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 has a molecular weight of 462.51 g/mol, XLogP of 3.77, 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)-1,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 177323722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).