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

C25H39FS — CID 22853639

IUPAC(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)SCC[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/C25H39FS/c1-17(2)27-15-11-20-18(3)16-22-21-10-9-19-8-6-7-12-24(19,5)25(21,26)14-13-23(20,22)4/h7-8,12,17-18,20-22H,6,9-11,13-16H2,1-5H3/t18-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeyPUHWDQVOVVQIIX-JBQPKLDBSA-N
MW390.65 g/mol
LogP7.60
Rot. Bonds4

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

(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853639) has the molecular formula C25H39FS and a molecular weight of 390.65 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853639
Molecular FormulaC25H39FS
Molecular Weight390.65 g/mol
Exact Mass390.28
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCC(C)SCC[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/C25H39FS/c1-17(2)27-15-11-20-18(3)16-22-21-10-9-19-8-6-7-12-24(19,5)25(21,26)14-13-23(20,22)4/h7-8,12,17-18,20-22H,6,9-11,13-16H2,1-5H3/t18-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeyPUHWDQVOVVQIIX-JBQPKLDBSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-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)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853639) is (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-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)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CC(C)SCC[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)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is PUHWDQVOVVQIIX-JBQPKLDBSA-N. The full InChI is InChI=1S/C25H39FS/c1-17(2)27-15-11-20-18(3)16-22-21-10-9-19-8-6-7-12-24(19,5)25(21,26)14-13-23(20,22)4/h7-8,12,17-18,20-22H,6,9-11,13-16H2,1-5H3/t18-,20+,21+,22+,23-,24+,25-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 390.65 g/mol, XLogP of 7.60, 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)-9-fluoro-10,13,16-trimethyl-17-(2-propan-2-ylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).