(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

C25H29FO2S — CID 56632255

IUPAC(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
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2Sc1ccccc1
InChIInChI=1S/C25H29FO2S/c1-23-15-21(28)25(26)20(9-8-16-14-17(27)12-13-24(16,25)2)19(23)10-11-22(23)29-18-6-4-3-5-7-18/h3-7,12-14,19-22,28H,8-11,15H2,1-2H3/t19-,20-,21-,22+,23-,24-,25?/m0/s1
InChIKeyXBXJAVOHVAICER-PSFXSKFSSA-N
MW412.57 g/mol
LogP5.52
Rot. Bonds2

About (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

(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 (PubChem CID 56632255) has the molecular formula C25H29FO2S and a molecular weight of 412.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56632255
Molecular FormulaC25H29FO2S
Molecular Weight412.57 g/mol
Exact Mass412.19
IUPAC Name(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
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2Sc1ccccc1
InChIInChI=1S/C25H29FO2S/c1-23-15-21(28)25(26)20(9-8-16-14-17(27)12-13-24(16,25)2)19(23)10-11-22(23)29-18-6-4-3-5-7-18/h3-7,12-14,19-22,28H,8-11,15H2,1-2H3/t19-,20-,21-,22+,23-,24-,25?/m0/s1
InChIKeyXBXJAVOHVAICER-PSFXSKFSSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2Sc1ccccc1.
What is the InChIKey of (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?
The InChIKey is XBXJAVOHVAICER-PSFXSKFSSA-N. The full InChI is InChI=1S/C25H29FO2S/c1-23-15-21(28)25(26)20(9-8-16-14-17(27)12-13-24(16,25)2)19(23)10-11-22(23)29-18-6-4-3-5-7-18/h3-7,12-14,19-22,28H,8-11,15H2,1-2H3/t19-,20-,21-,22+,23-,24-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.57 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56632255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).