(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C22H33FS — CID 154479474

IUPAC(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(SCC)=C12
InChIInChI=1S/C22H33FS/c1-5-24-19-7-6-9-22(4)17-8-10-21(3)13-15(23)12-18(21)16(17)11-14(2)20(19)22/h15-18H,2,5-13H2,1,3-4H3/t15-,16-,17+,18+,21-,22-/m1/s1
InChIKeyYILHEIWBMZKVSM-OMBANNHQSA-N
MW348.57 g/mol
LogP6.92
Rot. Bonds2

About (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 154479474) has the molecular formula C22H33FS and a molecular weight of 348.57 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID154479474
Molecular FormulaC22H33FS
Molecular Weight348.57 g/mol
Exact Mass348.23
IUPAC Name(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESC=C1C[C@H]2[C@@H]3C[C@@H](F)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(SCC)=C12
InChIInChI=1S/C22H33FS/c1-5-24-19-7-6-9-22(4)17-8-10-21(3)13-15(23)12-18(21)16(17)11-14(2)20(19)22/h15-18H,2,5-13H2,1,3-4H3/t15-,16-,17+,18+,21-,22-/m1/s1
InChIKeyYILHEIWBMZKVSM-OMBANNHQSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 154479474) is (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C=C1C[C@H]2[C@@H]3C[C@@H](F)C[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC(SCC)=C12.
What is the InChIKey of (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is YILHEIWBMZKVSM-OMBANNHQSA-N. The full InChI is InChI=1S/C22H33FS/c1-5-24-19-7-6-9-22(4)17-8-10-21(3)13-15(23)12-18(21)16(17)11-14(2)20(19)22/h15-18H,2,5-13H2,1,3-4H3/t15-,16-,17+,18+,21-,22-/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 348.57 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,16R)-4-ethylsulfanyl-16-fluoro-10,13-dimethyl-6-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 154479474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).