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

C27H29FO3S — CID 70463489

IUPAC[(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(Sc3ccccc3)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C27H29FO3S/c1-17(29)31-23-16-25(2)21(11-12-24(25)32-20-7-5-4-6-8-20)22-10-9-18-15-19(30)13-14-26(18,3)27(22,23)28/h4-8,12-15,21-23H,9-11,16H2,1-3H3/t21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyQMNUOWUHEIDEPH-BWLCZPDMSA-N
MW452.59 g/mol
LogP6.21
Rot. Bonds3

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

[(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 70463489) has the molecular formula C27H29FO3S and a molecular weight of 452.59 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID70463489
Molecular FormulaC27H29FO3S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name[(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)C(Sc3ccccc3)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F
InChIInChI=1S/C27H29FO3S/c1-17(29)31-23-16-25(2)21(11-12-24(25)32-20-7-5-4-6-8-20)22-10-9-18-15-19(30)13-14-26(18,3)27(22,23)28/h4-8,12-15,21-23H,9-11,16H2,1-3H3/t21-,22-,23-,25-,26-,27-/m0/s1
InChIKeyQMNUOWUHEIDEPH-BWLCZPDMSA-N
XLogP6.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (CID 70463489) is [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)C(Sc3ccccc3)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is QMNUOWUHEIDEPH-BWLCZPDMSA-N. The full InChI is InChI=1S/C27H29FO3S/c1-17(29)31-23-16-25(2)21(11-12-24(25)32-20-7-5-4-6-8-20)22-10-9-18-15-19(30)13-14-26(18,3)27(22,23)28/h4-8,12-15,21-23H,9-11,16H2,1-3H3/t21-,22-,23-,25-,26-,27-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
[(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 452.59 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S)-9-fluoro-10,13-dimethyl-3-oxo-17-phenylsulfanyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 70463489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).