(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C27H33FO2S2 — CID 57264105

IUPAC(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H33FO2S2/c1-24-13-11-20(29)15-19(24)9-10-22-21-12-14-26(31-3,32-17-18-7-5-4-6-8-18)25(21,2)16-23(30)27(22,24)28/h4-8,11,13,15,21-23,30H,9-10,12,14,16-17H2,1-3H3/t21-,22-,23-,24-,25-,26-,27?/m0/s1
InChIKeyZVEXWWQDGXEHGX-NQPCHBBOSA-N
MW472.69 g/mol
LogP6.35
Rot. Bonds4

About (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57264105) has the molecular formula C27H33FO2S2 and a molecular weight of 472.69 g/mol. Its IUPAC name is (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57264105
Molecular FormulaC27H33FO2S2
Molecular Weight472.69 g/mol
Exact Mass472.19
IUPAC Name(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H33FO2S2/c1-24-13-11-20(29)15-19(24)9-10-22-21-12-14-26(31-3,32-17-18-7-5-4-6-8-18)25(21,2)16-23(30)27(22,24)28/h4-8,11,13,15,21-23,30H,9-10,12,14,16-17H2,1-3H3/t21-,22-,23-,24-,25-,26-,27?/m0/s1
InChIKeyZVEXWWQDGXEHGX-NQPCHBBOSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,11S,13S,17R)-17-benzylsulfanyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44381015
(10R,11S,13S,17R)-17-benzylsulfinyl-17-chloro-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 44381369
(8S,9R,10S,11S,13S,14S,17R)-17-benzylsulfinyl-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22809844
[(8S,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 56608710
[(8S,10S,11S,13S,14S)-17-ethylsulfanyl-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 56631654
(8S,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56632255
[(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 57104038
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-16-(4-methylphenyl)sulfanyl-17-methylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57178204
(8S,10S,11S,13S,14S)-17,17-bis(benzylsulfanyl)-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57192558
(11beta,17alpha)-11-(Acetyloxy)-9-fluoro-17-(phenylthio)androsta-1,4-dien-3-one
CID 70400272
(11beta,17alpha)-9-Fluoro-11-hydroxy-17-(phenylthio)androsta-1,4-dien-3-one
CID 70400495
9-Fluoro-11beta-hydroxy-17-(phenylthio)androsta-1,4,16-trien-3-one
CID 70524827

Frequently Asked Questions

What is the IUPAC name of (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 57264105) is (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CS[C@]1(SCc2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZVEXWWQDGXEHGX-NQPCHBBOSA-N. The full InChI is InChI=1S/C27H33FO2S2/c1-24-13-11-20(29)15-19(24)9-10-22-21-12-14-26(31-3,32-17-18-7-5-4-6-8-18)25(21,2)16-23(30)27(22,24)28/h4-8,11,13,15,21-23,30H,9-10,12,14,16-17H2,1-3H3/t21-,22-,23-,24-,25-,26-,27?/m0/s1.
What are the key properties of (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.69 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,11S,13S,14S,17S)-17-benzylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57264105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).