(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H29FO6S — CID 90983886

IUPAC(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC(COC(=O)c4ccco4)C(C(=O)S)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C26H29FO6S/c1-24-12-20(29)26(27)17(6-5-15-11-16(28)7-8-25(15,26)2)18(24)10-14(21(24)23(31)34)13-33-22(30)19-4-3-9-32-19/h3-4,7-9,11,14,17-18,20-21,29H,5-6,10,12-13H2,1-2H3,(H,31,34)/t14?,17-,18-,20?,21?,24-,25-,26-/m0/s1
InChIKeyGWOZBXUQNVJBTM-IJYLJBOFSA-N
MW488.58 g/mol
LogP4.11
Rot. Bonds4

About (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 90983886) has the molecular formula C26H29FO6S and a molecular weight of 488.58 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID90983886
Molecular FormulaC26H29FO6S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC(COC(=O)c4ccco4)C(C(=O)S)[C@@]3(C)CC(O)[C@@]12F
InChIInChI=1S/C26H29FO6S/c1-24-12-20(29)26(27)17(6-5-15-11-16(28)7-8-25(15,26)2)18(24)10-14(21(24)23(31)34)13-33-22(30)19-4-3-9-32-19/h3-4,7-9,11,14,17-18,20-21,29H,5-6,10,12-13H2,1-2H3,(H,31,34)/t14?,17-,18-,20?,21?,24-,25-,26-/m0/s1
InChIKeyGWOZBXUQNVJBTM-IJYLJBOFSA-N
XLogP4.11
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 88749673
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 88711893
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(8S,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 129373527
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70555931
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
[(10S,11S,13S,16R,17R)-9-fluoro-16-(fluoromethyl)-17-(fluoromethylsulfonylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 90021787
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
CID 18386893
16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123539108

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 90983886) is (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC(COC(=O)c4ccco4)C(C(=O)S)[C@@]3(C)CC(O)[C@@]12F.
What is the InChIKey of (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is GWOZBXUQNVJBTM-IJYLJBOFSA-N. The full InChI is InChI=1S/C26H29FO6S/c1-24-12-20(29)26(27)17(6-5-15-11-16(28)7-8-25(15,26)2)18(24)10-14(21(24)23(31)34)13-33-22(30)19-4-3-9-32-19/h3-4,7-9,11,14,17-18,20-21,29H,5-6,10,12-13H2,1-2H3,(H,31,34)/t14?,17-,18-,20?,21?,24-,25-,26-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 488.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 90983886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).