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

C28H45FS2 — CID 22853633

IUPAC(8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1CCSCCSC(C)(C)C
InChIInChI=1S/C28H45FS2/c1-20-19-24-23-11-10-21-9-7-8-13-27(21,6)28(23,29)15-14-26(24,5)22(20)12-16-30-17-18-31-25(2,3)4/h8-9,13,20,22-24H,7,10-12,14-19H2,1-6H3/t20-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKeyOSFYECXFSCXXTB-BNWGMTCDSA-N
MW464.80 g/mol
LogP8.72
Rot. Bonds6

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

(8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 22853633) has the molecular formula C28H45FS2 and a molecular weight of 464.80 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID22853633
Molecular FormulaC28H45FS2
Molecular Weight464.80 g/mol
Exact Mass464.29
IUPAC Name(8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1CCSCCSC(C)(C)C
InChIInChI=1S/C28H45FS2/c1-20-19-24-23-11-10-21-9-7-8-13-27(21,6)28(23,29)15-14-26(24,5)22(20)12-16-30-17-18-31-25(2,3)4/h8-9,13,20,22-24H,7,10-12,14-19H2,1-6H3/t20-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKeyOSFYECXFSCXXTB-BNWGMTCDSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-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)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 22853633) is (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-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)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@H]1CCSCCSC(C)(C)C.
What is the InChIKey of (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is OSFYECXFSCXXTB-BNWGMTCDSA-N. The full InChI is InChI=1S/C28H45FS2/c1-20-19-24-23-11-10-21-9-7-8-13-27(21,6)28(23,29)15-14-26(24,5)22(20)12-16-30-17-18-31-25(2,3)4/h8-9,13,20,22-24H,7,10-12,14-19H2,1-6H3/t20-,22+,23+,24+,26-,27+,28-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 464.80 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,16R,17S)-17-[2-(2-tert-butylsulfanylethylsulfanyl)ethyl]-9-fluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22853633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).