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

C25H36F2S — CID 22853625

IUPAC(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=CCSCC[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/C25H36F2S/c1-5-13-28-14-9-18-17(2)15-20-21-16-22(26)19-8-6-7-10-24(19,4)25(21,27)12-11-23(18,20)3/h5,7-8,10,17-18,20-22H,1,6,9,11-16H2,2-4H3/t17-,18+,20+,21+,22?,23-,24+,25-/m1/s1
InChIKeyLFPQROAQBDILEP-OUDLZFEMSA-N
MW406.63 g/mol
LogP7.33
Rot. Bonds5

About (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853625) has the molecular formula C25H36F2S and a molecular weight of 406.63 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853625
Molecular FormulaC25H36F2S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=CCSCC[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/C25H36F2S/c1-5-13-28-14-9-18-17(2)15-20-21-16-22(26)19-8-6-7-10-24(19,4)25(21,27)12-11-23(18,20)3/h5,7-8,10,17-18,20-22H,1,6,9,11-16H2,2-4H3/t17-,18+,20+,21+,22?,23-,24+,25-/m1/s1
InChIKeyLFPQROAQBDILEP-OUDLZFEMSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853625) is (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=CCSCC[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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is LFPQROAQBDILEP-OUDLZFEMSA-N. The full InChI is InChI=1S/C25H36F2S/c1-5-13-28-14-9-18-17(2)15-20-21-16-22(26)19-8-6-7-10-24(19,4)25(21,27)12-11-23(18,20)3/h5,7-8,10,17-18,20-22H,1,6,9,11-16H2,2-4H3/t17-,18+,20+,21+,22?,23-,24+,25-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-17-(2-prop-2-enylsulfanylethyl)-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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 406.63 g/mol, XLogP of 7.33, 5 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-prop-2-enylsulfanylethyl)-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).