(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

C33H37FO2S2 — CID 57192558

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(SCc4ccccc4)(SCc4ccccc4)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C33H37FO2S2/c1-30-17-15-26(35)19-25(30)13-14-28-27-16-18-32(37-21-23-9-5-3-6-10-23,38-22-24-11-7-4-8-12-24)31(27,2)20-29(36)33(28,30)34/h3-12,15,17,19,27-29,36H,13-14,16,18,20-22H2,1-2H3/t27-,28-,29-,30-,31-,33?/m0/s1
InChIKeyNOZWYCZVFYMTPS-PHABZWHFSA-N
MW548.79 g/mol
LogP7.92
Rot. Bonds6

About (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

(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 (PubChem CID 57192558) has the molecular formula C33H37FO2S2 and a molecular weight of 548.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57192558
Molecular FormulaC33H37FO2S2
Molecular Weight548.79 g/mol
Exact Mass548.22
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(SCc4ccccc4)(SCc4ccccc4)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C33H37FO2S2/c1-30-17-15-26(35)19-25(30)13-14-28-27-16-18-32(37-21-23-9-5-3-6-10-23,38-22-24-11-7-4-8-12-24)31(27,2)20-29(36)33(28,30)34/h3-12,15,17,19,27-29,36H,13-14,16,18,20-22H2,1-2H3/t27-,28-,29-,30-,31-,33?/m0/s1
InChIKeyNOZWYCZVFYMTPS-PHABZWHFSA-N
XLogP7.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 57.92
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)-17,17-bis(benzylsulfanyl)-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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)-9-fluoro-10,13-dimethyl-3-oxo-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 56639069
[(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,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
(11beta,17alpha)-9-Fluoro-11-hydroxy-17-(phenylthio)androsta-1,4-dien-3-one
CID 70400495
(11beta)-9-Fluoro-11-hydroxy-16-[(4-methylphenyl)thio]-17-(methylthio)androsta-1,4,16-trien-3-one
CID 70564755
(8R,9R,10S,11S,13S,14S,17R)-17-[(R)-benzylsulfinyl]-17-chloro-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70567398

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(SCc4ccccc4)(SCc4ccccc4)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of (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?
The InChIKey is NOZWYCZVFYMTPS-PHABZWHFSA-N. The full InChI is InChI=1S/C33H37FO2S2/c1-30-17-15-26(35)19-25(30)13-14-28-27-16-18-32(37-21-23-9-5-3-6-10-23,38-22-24-11-7-4-8-12-24)31(27,2)20-29(36)33(28,30)34/h3-12,15,17,19,27-29,36H,13-14,16,18,20-22H2,1-2H3/t27-,28-,29-,30-,31-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.79 g/mol, XLogP of 7.92, 6 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)-17,17-bis(benzylsulfanyl)-9-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57192558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).