(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C23H28F2O5S — CID 91176728

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC(=O)O[C@]1(C(=O)S)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H28F2O5S/c1-11-7-14-15-9-17(24)16-8-13(27)5-6-20(16,3)22(15,25)18(28)10-21(14,4)23(11,19(29)31)30-12(2)26/h5-6,11,14-15,18,28H,7-10H2,1-4H3,(H,29,31)/t11-,14+,15+,18+,20+,21+,22+,23+/m1/s1
InChIKeyXLOAQJHIAUTAMQ-LPARWUIASA-N
MW454.54 g/mol
LogP3.66
Rot. Bonds2

About (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 91176728) has the molecular formula C23H28F2O5S and a molecular weight of 454.54 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID91176728
Molecular FormulaC23H28F2O5S
Molecular Weight454.54 g/mol
Exact Mass454.16
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC(=O)O[C@]1(C(=O)S)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C23H28F2O5S/c1-11-7-14-15-9-17(24)16-8-13(27)5-6-20(16,3)22(15,25)18(28)10-21(14,4)23(11,19(29)31)30-12(2)26/h5-6,11,14-15,18,28H,7-10H2,1-4H3,(H,29,31)/t11-,14+,15+,18+,20+,21+,22+,23+/m1/s1
InChIKeyXLOAQJHIAUTAMQ-LPARWUIASA-N
XLogP3.66
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91476083
(8S,9R,10S,11S,13S,14S,16R,17R)-17-benzoyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90783483
(9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90932231
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91059080
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91396951
(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91540146
fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-cyclooctyloxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 91022067
CID 91001940
CID 91001940
fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 91139862

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 91176728) is (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC(=O)O[C@]1(C(=O)S)[C@H](C)C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is XLOAQJHIAUTAMQ-LPARWUIASA-N. The full InChI is InChI=1S/C23H28F2O5S/c1-11-7-14-15-9-17(24)16-8-13(27)5-6-20(16,3)22(15,25)18(28)10-21(14,4)23(11,19(29)31)30-12(2)26/h5-6,11,14-15,18,28H,7-10H2,1-4H3,(H,29,31)/t11-,14+,15+,18+,20+,21+,22+,23+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 454.54 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 91176728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).