(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C22H31FS — CID 67933327

IUPAC(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12
InChIInChI=1S/C22H31FS/c1-21-12-10-20-18(19(21)9-7-17(21)15-23)8-6-16-5-3-4-11-22(16,20)13-14-24-2/h5,10,15,18-19H,3-4,6-9,11-14H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyOQSLZEWTHJJIAO-SEIRJHJZSA-N
MW346.56 g/mol
LogP6.85
Rot. Bonds3

About (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 67933327) has the molecular formula C22H31FS and a molecular weight of 346.56 g/mol. Its IUPAC name is (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID67933327
Molecular FormulaC22H31FS
Molecular Weight346.56 g/mol
Exact Mass346.21
IUPAC Name(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12
InChIInChI=1S/C22H31FS/c1-21-12-10-20-18(19(21)9-7-17(21)15-23)8-6-16-5-3-4-11-22(16,20)13-14-24-2/h5,10,15,18-19H,3-4,6-9,11-14H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyOQSLZEWTHJJIAO-SEIRJHJZSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

CID 233703
CID 233703
CID 53737374
CID 53737374
CID 22853625
CID 22853625
CID 22853626
CID 22853626
CID 22853627
CID 22853627
CID 22853633
CID 22853633
CID 22853636
CID 22853636
CID 22853637
CID 22853637
CID 22853639
CID 22853639
CID 22853640
CID 22853640
CID 67933325
CID 67933325
CID 91402241
CID 91402241

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 67933327) is (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene is CSCC[C@]12CCCC=C1CC[C@@H]1C2=CC[C@]2(C)C(=CF)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is OQSLZEWTHJJIAO-SEIRJHJZSA-N. The full InChI is InChI=1S/C22H31FS/c1-21-12-10-20-18(19(21)9-7-17(21)15-23)8-6-16-5-3-4-11-22(16,20)13-14-24-2/h5,10,15,18-19H,3-4,6-9,11-14H2,1-2H3/t18-,19-,21+,22+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 346.56 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-17-(fluoromethylidene)-13-methyl-10-(2-methylsulfanylethyl)-1,2,3,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 67933327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).