(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C24H37FS — CID 22853637

IUPAC(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C24H37FS/c1-5-26-15-11-19-17(2)16-21-20-10-9-18-8-6-7-12-23(18,4)24(20,25)14-13-22(19,21)3/h7-8,12,17,19-21H,5-6,9-11,13-16H2,1-4H3/t17-,19+,20+,21+,22-,23+,24-/m1/s1
InChIKeyXCFYGVSUOWYCOF-XHPIFXCPSA-N
MW376.63 g/mol
LogP7.21
Rot. Bonds4

About (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853637) has the molecular formula C24H37FS and a molecular weight of 376.63 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853637
Molecular FormulaC24H37FS
Molecular Weight376.63 g/mol
Exact Mass376.26
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C24H37FS/c1-5-26-15-11-19-17(2)16-21-20-10-9-18-8-6-7-12-23(18,4)24(20,25)14-13-22(19,21)3/h7-8,12,17,19-21H,5-6,9-11,13-16H2,1-4H3/t17-,19+,20+,21+,22-,23+,24-/m1/s1
InChIKeyXCFYGVSUOWYCOF-XHPIFXCPSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853637) is (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is XCFYGVSUOWYCOF-XHPIFXCPSA-N. The full InChI is InChI=1S/C24H37FS/c1-5-26-15-11-19-17(2)16-21-20-10-9-18-8-6-7-12-23(18,4)24(20,25)14-13-22(19,21)3/h7-8,12,17,19-21H,5-6,9-11,13-16H2,1-4H3/t17-,19+,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 376.63 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,16R,17S)-17-(2-ethylsulfanylethyl)-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).