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

C25H37FS — CID 22853636

IUPAC(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=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
InChIInChI=1S/C25H37FS/c1-5-15-27-16-11-20-18(2)17-22-21-10-9-19-8-6-7-12-24(19,4)25(21,26)14-13-23(20,22)3/h5,7-8,12,18,20-22H,1,6,9-11,13-17H2,2-4H3/t18-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeyWWSJKEOVVTUJQG-JBQPKLDBSA-N
MW388.64 g/mol
LogP7.38
Rot. Bonds5

About (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853636) has the molecular formula C25H37FS and a molecular weight of 388.64 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853636
Molecular FormulaC25H37FS
Molecular Weight388.64 g/mol
Exact Mass388.26
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=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
InChIInChI=1S/C25H37FS/c1-5-15-27-16-11-20-18(2)17-22-21-10-9-19-8-6-7-12-24(19,4)25(21,26)14-13-23(20,22)3/h5,7-8,12,18,20-22H,1,6,9-11,13-17H2,2-4H3/t18-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeyWWSJKEOVVTUJQG-JBQPKLDBSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.38
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)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853636) is (8S,9R,10S,13R,14S,16R,17S)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=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)-9-fluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is WWSJKEOVVTUJQG-JBQPKLDBSA-N. The full InChI is InChI=1S/C25H37FS/c1-5-15-27-16-11-20-18(2)17-22-21-10-9-19-8-6-7-12-24(19,4)25(21,26)14-13-23(20,22)3/h5,7-8,12,18,20-22H,1,6,9-11,13-17H2,2-4H3/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-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 388.64 g/mol, XLogP of 7.38, 5 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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).