(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C20H27FOS — CID 54239813

IUPAC(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(SCF)=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H27FOS/c1-19-8-3-4-15(19)14-6-5-13-10-17(22)18(23-12-21)11-20(13,2)16(14)7-9-19/h10-11,14-16H,3-9,12H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
InChIKeyQPFACDWYQMAWGB-UKSSEWCLSA-N
MW334.50 g/mol
LogP5.67
Rot. Bonds2

About (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54239813) has the molecular formula C20H27FOS and a molecular weight of 334.50 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID54239813
Molecular FormulaC20H27FOS
Molecular Weight334.50 g/mol
Exact Mass334.18
IUPAC Name(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(SCF)=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H27FOS/c1-19-8-3-4-15(19)14-6-5-13-10-17(22)18(23-12-21)11-20(13,2)16(14)7-9-19/h10-11,14-16H,3-9,12H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
InChIKeyQPFACDWYQMAWGB-UKSSEWCLSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 54239813) is (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(SCF)=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QPFACDWYQMAWGB-UKSSEWCLSA-N. The full InChI is InChI=1S/C20H27FOS/c1-19-8-3-4-15(19)14-6-5-13-10-17(22)18(23-12-21)11-20(13,2)16(14)7-9-19/h10-11,14-16H,3-9,12H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 334.50 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54239813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).