(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C25H27FO2S — CID 70524827

IUPAC(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(Sc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C25H27FO2S/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/h3-7,11-14,19-21,28H,8-10,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyQXAPRDYCJOTUEU-FGBLIBFFSA-N
MW410.55 g/mol
LogP5.64
Rot. Bonds2

About (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70524827) has the molecular formula C25H27FO2S and a molecular weight of 410.55 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70524827
Molecular FormulaC25H27FO2S
Molecular Weight410.55 g/mol
Exact Mass410.17
IUPAC Name(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(Sc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C25H27FO2S/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/h3-7,11-14,19-21,28H,8-10,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyQXAPRDYCJOTUEU-FGBLIBFFSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70524827) is (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(Sc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QXAPRDYCJOTUEU-FGBLIBFFSA-N. The full InChI is InChI=1S/C25H27FO2S/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/h3-7,11-14,19-21,28H,8-10,15H2,1-2H3/t19-,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 410.55 g/mol, XLogP of 5.64, 2 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)-9-fluoro-11-hydroxy-10,13-dimethyl-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70524827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).