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

C23H33FS — CID 154479476

IUPAC(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C2=C(SCC)CC=C[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H33FS/c1-6-25-19-8-7-10-23(5)17-9-11-22(4)13-16(24)12-18(22)20(17)14(2)15(3)21(19)23/h7,10,14,16-18,20H,3,6,8-9,11-13H2,1-2,4-5H3/t14-,16+,17+,18+,20-,22-,23-/m1/s1
InChIKeyZWXSYWLOGLFCBM-MDCXMCGGSA-N
MW360.58 g/mol
LogP6.95
Rot. Bonds2

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

(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 154479476) has the molecular formula C23H33FS and a molecular weight of 360.58 g/mol. Its IUPAC name is (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID154479476
Molecular FormulaC23H33FS
Molecular Weight360.58 g/mol
Exact Mass360.23
IUPAC Name(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C1C2=C(SCC)CC=C[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H33FS/c1-6-25-19-8-7-10-23(5)17-9-11-22(4)13-16(24)12-18(22)20(17)14(2)15(3)21(19)23/h7,10,14,16-18,20H,3,6,8-9,11-13H2,1-2,4-5H3/t14-,16+,17+,18+,20-,22-,23-/m1/s1
InChIKeyZWXSYWLOGLFCBM-MDCXMCGGSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 154479476) is (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C1C2=C(SCC)CC=C[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](F)C[C@H]3[C@@H]2[C@@H]1C.
What is the InChIKey of (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is ZWXSYWLOGLFCBM-MDCXMCGGSA-N. The full InChI is InChI=1S/C23H33FS/c1-6-25-19-8-7-10-23(5)17-9-11-22(4)13-16(24)12-18(22)20(17)14(2)15(3)21(19)23/h7,10,14,16-18,20H,3,6,8-9,11-13H2,1-2,4-5H3/t14-,16+,17+,18+,20-,22-,23-/m1/s1.
What are the key properties of (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 360.58 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,10R,13R,14S,16S)-4-ethylsulfanyl-16-fluoro-7,10,13-trimethyl-6-methylidene-3,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 154479476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).