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

C20H29FS — CID 150469282

IUPAC(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSC[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC=C[C@]3(C)[C@@]1(F)CC2
InChIInChI=1S/C20H29FS/c1-18-10-4-3-6-15(18)8-9-17-16-7-5-11-19(16,14-22-2)12-13-20(17,18)21/h4,6,10,16-17H,3,5,7-9,11-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyHRLITJFBNHKLCH-VYJAJWGXSA-N
MW320.52 g/mol
LogP5.94
Rot. Bonds2

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

(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 150469282) has the molecular formula C20H29FS and a molecular weight of 320.52 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID150469282
Molecular FormulaC20H29FS
Molecular Weight320.52 g/mol
Exact Mass320.20
IUPAC Name(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSC[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC=C[C@]3(C)[C@@]1(F)CC2
InChIInChI=1S/C20H29FS/c1-18-10-4-3-6-15(18)8-9-17-16-7-5-11-19(16,14-22-2)12-13-20(17,18)21/h4,6,10,16-17H,3,5,7-9,11-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyHRLITJFBNHKLCH-VYJAJWGXSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.94
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)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-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)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 150469282) is (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CSC[C@@]12CCC[C@H]1[C@@H]1CCC3=CCC=C[C@]3(C)[C@@]1(F)CC2.
What is the InChIKey of (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is HRLITJFBNHKLCH-VYJAJWGXSA-N. The full InChI is InChI=1S/C20H29FS/c1-18-10-4-3-6-15(18)8-9-17-16-7-5-11-19(16,14-22-2)12-13-20(17,18)21/h4,6,10,16-17H,3,5,7-9,11-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 320.52 g/mol, XLogP of 5.94, 2 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)-9-fluoro-10-methyl-13-(methylsulfanylmethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 150469282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).