(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C25H36F2O2S — CID 13375791

IUPAC(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCCC[C@@]1(SCCF)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H36F2O2S/c1-4-5-10-24(30-14-13-26)12-9-19-20-7-6-17-15-18(28)8-11-22(17,2)25(20,27)21(29)16-23(19,24)3/h8,11,15,19-21,29H,4-7,9-10,12-14,16H2,1-3H3/t19-,20-,21-,22-,23-,24+,25-/m0/s1
InChIKeyZAMBZWOPEAJBRI-KSNBFHMFSA-N
MW438.62 g/mol
LogP5.99
Rot. Bonds6

About (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 13375791) has the molecular formula C25H36F2O2S and a molecular weight of 438.62 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID13375791
Molecular FormulaC25H36F2O2S
Molecular Weight438.62 g/mol
Exact Mass438.24
IUPAC Name(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCCC[C@@]1(SCCF)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H36F2O2S/c1-4-5-10-24(30-14-13-26)12-9-19-20-7-6-17-15-18(28)8-11-22(17,2)25(20,27)21(29)16-23(19,24)3/h8,11,15,19-21,29H,4-7,9-10,12-14,16H2,1-3H3/t19-,20-,21-,22-,23-,24+,25-/m0/s1
InChIKeyZAMBZWOPEAJBRI-KSNBFHMFSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-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

(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3069792
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
S-[(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethanethioate
CID 88666677
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-(2,2,2-trifluoroethylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88713568
2-[[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]acetamide
CID 88712988
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]sulfanylmethyl acetate
CID 88716451
(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17,17-bis(phenylsulfanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684403
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872
(8S,9R,10S,11R,13S,14S,16R)-17,17-bis(ethylsulfanyl)-9-fluoro-11-hydroxy-16-methoxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88684437
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 13375791) is (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-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,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCCC[C@@]1(SCCF)CC[C@H]2[C@@H]3CCC4=CC(=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,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZAMBZWOPEAJBRI-KSNBFHMFSA-N. The full InChI is InChI=1S/C25H36F2O2S/c1-4-5-10-24(30-14-13-26)12-9-19-20-7-6-17-15-18(28)8-11-22(17,2)25(20,27)21(29)16-23(19,24)3/h8,11,15,19-21,29H,4-7,9-10,12-14,16H2,1-3H3/t19-,20-,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 438.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,17R)-17-butyl-9-fluoro-17-(2-fluoroethylsulfanyl)-11-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13375791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).