S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate

C22H29FO3S — CID 91351887

IUPACS-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C(C(=O)SCF)=C[C@]4(C)[C@H]3C(O)C[C@]2(C)C1
InChIInChI=1S/C22H29FO3S/c1-12-6-16-14-5-4-13-7-17(24)15(20(26)27-11-23)9-22(13,3)19(14)18(25)10-21(16,2)8-12/h7,9,12,14,16,18-19,25H,4-6,8,10-11H2,1-3H3/t12?,14-,16-,18?,19+,21-,22-/m0/s1
InChIKeyRZNHOAGXYOBSSY-IMXJTQIOSA-N
MW392.54 g/mol
LogP4.46
Rot. Bonds2

About S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate

S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate (PubChem CID 91351887) has the molecular formula C22H29FO3S and a molecular weight of 392.54 g/mol. Its IUPAC name is S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
PubChem CID91351887
Molecular FormulaC22H29FO3S
Molecular Weight392.54 g/mol
Exact Mass392.18
IUPAC NameS-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C(C(=O)SCF)=C[C@]4(C)[C@H]3C(O)C[C@]2(C)C1
InChIInChI=1S/C22H29FO3S/c1-12-6-16-14-5-4-13-7-17(24)15(20(26)27-11-23)9-22(13,3)19(14)18(25)10-21(16,2)8-12/h7,9,12,14,16,18-19,25H,4-6,8,10-11H2,1-3H3/t12?,14-,16-,18?,19+,21-,22-/m0/s1
InChIKeyRZNHOAGXYOBSSY-IMXJTQIOSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate with MolForge

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Related Compounds

[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
CID 68960755
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123799041
[(16R)-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 163928197
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 91606889
2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142984808
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
CID 50990191
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 129233103

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate?
The IUPAC name of S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate (CID 91351887) is S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate?
The canonical SMILES for S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C(C(=O)SCF)=C[C@]4(C)[C@H]3C(O)C[C@]2(C)C1.
What is the InChIKey of S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate?
The InChIKey is RZNHOAGXYOBSSY-IMXJTQIOSA-N. The full InChI is InChI=1S/C22H29FO3S/c1-12-6-16-14-5-4-13-7-17(24)15(20(26)27-11-23)9-22(13,3)19(14)18(25)10-21(16,2)8-12/h7,9,12,14,16,18-19,25H,4-6,8,10-11H2,1-3H3/t12?,14-,16-,18?,19+,21-,22-/m0/s1.
What are the key properties of S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate?
S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate has a molecular weight of 392.54 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate is sourced from PubChem (CID 91351887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).