(8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C38H47F9O4 — CID 126713227

About (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 126713227) has the molecular formula C38H47F9O4 and a molecular weight of 738.77 g/mol. Its IUPAC name is (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 126713227
• Molecular Formula: C38H47F9O4
• Molecular Weight: 738.77 g/mol
• Exact Mass: 738.33
• IUPAC Name: (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: CCCCOc1ccc(OCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](CCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)cc1
• InChI: InChI=1S/C38H47F9O4/c1-3-4-20-48-27-10-12-28(13-11-27)49-22-23-50-29-14-16-30-25(24-29)8-15-32-31(30)18-19-34(2)26(9-17-33(32)34)7-5-6-21-51-35(36(39,40)41,37(42,43)44)38(45,46)47/h10-14,16,24,26,31-33H,3-9,15,17-23H2,1-2H3/t26-,31+,32+,33-,34+/m0/s1
• InChIKey: OHDIQHINTPIIRA-DOXSZANXSA-N
• XLogP: 11.41
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.77
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 126713227) is (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is CCCCOc1ccc(OCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](CCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)cc1.

What is the InChIKey of (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is OHDIQHINTPIIRA-DOXSZANXSA-N. The full InChI is InChI=1S/C38H47F9O4/c1-3-4-20-48-27-10-12-28(13-11-27)49-22-23-50-29-14-16-30-25(24-29)8-15-32-31(30)18-19-34(2)26(9-17-33(32)34)7-5-6-21-51-35(36(39,40)41,37(42,43)44)38(45,46)47/h10-14,16,24,26,31-33H,3-9,15,17-23H2,1-2H3/t26-,31+,32+,33-,34+/m0/s1.

What are the key properties of (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 738.77 g/mol, XLogP of 11.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13R,14S,17S)-3-[2-(4-butoxyphenoxy)ethoxy]-17-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 126713227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).