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

C23H29F3O4S — CID 59810121

IUPACS-(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
SMILESCO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)SCF)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C23H29F3O4S/c1-12-7-14-15-9-17(25)16-8-13(27)5-6-20(16,2)22(15,26)18(30-4)10-21(14,3)23(12,29)19(28)31-11-24/h5-6,8,12,14-15,17-18,29H,7,9-11H2,1-4H3/t12-,14+,15+,17+,18+,20+,21+,22+,23+/m1/s1
InChIKeyIQPYKTIBSGKZPX-BSMQTTSKSA-N
MW458.54 g/mol
LogP4.12
Rot. Bonds3

About 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

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 (PubChem CID 59810121) has the molecular formula C23H29F3O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-(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
PubChem CID59810121
Molecular FormulaC23H29F3O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameS-(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
SMILESCO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)SCF)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C23H29F3O4S/c1-12-7-14-15-9-17(25)16-8-13(27)5-6-20(16,2)22(15,26)18(30-4)10-21(14,3)23(12,29)19(28)31-11-24/h5-6,8,12,14-15,17-18,29H,7,9-11H2,1-4H3/t12-,14+,15+,17+,18+,20+,21+,22+,23+/m1/s1
InChIKeyIQPYKTIBSGKZPX-BSMQTTSKSA-N
XLogP4.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-11-phosphanyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 20739509
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
[17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
CID 78122659
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,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
2-[2-[2-[(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]sulfanylethoxy]ethoxy]ethylphosphonic acid
CID 130293901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)SCF)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F.
What is the InChIKey of 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?
The InChIKey is IQPYKTIBSGKZPX-BSMQTTSKSA-N. The full InChI is InChI=1S/C23H29F3O4S/c1-12-7-14-15-9-17(25)16-8-13(27)5-6-20(16,2)22(15,26)18(30-4)10-21(14,3)23(12,29)19(28)31-11-24/h5-6,8,12,14-15,17-18,29H,7,9-11H2,1-4H3/t12-,14+,15+,17+,18+,20+,21+,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.54 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).