tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate

C36H39F11O5 — CID 142613726

About tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate

tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate (PubChem CID 142613726) has the molecular formula C36H39F11O5 and a molecular weight of 760.68 g/mol. Its IUPAC name is tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate
• PubChem CID: 142613726
• Molecular Formula: C36H39F11O5
• Molecular Weight: 760.68 g/mol
• Exact Mass: 760.26
• IUPAC Name: tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate
• SMILES: CC(C)(C)OC(=O)c1c(F)cc(Oc2ccc3c(c2)CCC2C3CCC3(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC23)cc1F
• InChI: InChI=1S/C36H39F11O5/c1-31(2,3)52-30(48)29-26(37)17-21(18-27(29)38)51-20-7-9-22-19(16-20)6-8-24-23(22)12-13-32(4)25(24)10-11-28(32)49-14-5-15-50-33(34(39,40)41,35(42,43)44)36(45,46)47/h7,9,16-18,23-25,28H,5-6,8,10-15H2,1-4H3
• InChIKey: OGRNKTMUIZYVAV-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.68
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate?

The IUPAC name of tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate (CID 142613726) is tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate.

What is the SMILES notation for tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate?

The canonical SMILES for tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate is CC(C)(C)OC(=O)c1c(F)cc(Oc2ccc3c(c2)CCC2C3CCC3(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC23)cc1F.

What is the InChIKey of tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate?

The InChIKey is OGRNKTMUIZYVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F11O5/c1-31(2,3)52-30(48)29-26(37)17-21(18-27(29)38)51-20-7-9-22-19(16-20)6-8-24-23(22)12-13-32(4)25(24)10-11-28(32)49-14-5-15-50-33(34(39,40)41,35(42,43)44)36(45,46)47/h7,9,16-18,23-25,28H,5-6,8,10-15H2,1-4H3.

What are the key properties of tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate?

tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate has a molecular weight of 760.68 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,6-difluoro-4-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]benzoate is sourced from PubChem (CID 142613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).