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

C23H34F2S — CID 22853626

IUPAC(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C23H34F2S/c1-15-13-18-19-14-20(24)17-7-5-6-9-22(17,3)23(19,25)11-10-21(18,2)16(15)8-12-26-4/h6-7,9,15-16,18-20H,5,8,10-14H2,1-4H3/t15-,16+,18+,19+,20?,21-,22+,23-/m1/s1
InChIKeyFMZGNHIWILLJBE-NTFNZTMYSA-N
MW380.59 g/mol
LogP6.77
Rot. Bonds3

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

(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853626) has the molecular formula C23H34F2S and a molecular weight of 380.59 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853626
Molecular FormulaC23H34F2S
Molecular Weight380.59 g/mol
Exact Mass380.23
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C23H34F2S/c1-15-13-18-19-14-20(24)17-7-5-6-9-22(17,3)23(19,25)11-10-21(18,2)16(15)8-12-26-4/h6-7,9,15-16,18-20H,5,8,10-14H2,1-4H3/t15-,16+,18+,19+,20?,21-,22+,23-/m1/s1
InChIKeyFMZGNHIWILLJBE-NTFNZTMYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 56.77
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,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-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)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853626) is (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-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)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is FMZGNHIWILLJBE-NTFNZTMYSA-N. The full InChI is InChI=1S/C23H34F2S/c1-15-13-18-19-14-20(24)17-7-5-6-9-22(17,3)23(19,25)11-10-21(18,2)16(15)8-12-26-4/h6-7,9,15-16,18-20H,5,8,10-14H2,1-4H3/t15-,16+,18+,19+,20?,21-,22+,23-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 380.59 g/mol, XLogP of 6.77, 3 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)-6,9-difluoro-10,13,16-trimethyl-17-(2-methylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).