ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate

C38H53F9N2O5 — CID 176911636

About ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate

ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate (PubChem CID 176911636) has the molecular formula C38H53F9N2O5 and a molecular weight of 788.83 g/mol. Its IUPAC name is ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate
• PubChem CID: 176911636
• Molecular Formula: C38H53F9N2O5
• Molecular Weight: 788.83 g/mol
• Exact Mass: 788.38
• IUPAC Name: ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCN(CCCOc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C38H53F9N2O5/c1-3-51-33(50)7-4-16-48-18-20-49(21-19-48)17-5-22-52-27-9-11-28-26(25-27)8-10-30-29(28)14-15-34(2)31(30)12-13-32(34)53-23-6-24-54-35(36(39,40)41,37(42,43)44)38(45,46)47/h9,11,25,29-32H,3-8,10,12-24H2,1-2H3/t29?,30?,31?,32-,34-/m0/s1
• InChIKey: VIQCFZUOHMYPHN-ZNXZUWSGSA-N
• XLogP: 8.49
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.83
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate (CID 176911636) is ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(CCCOc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate?

The InChIKey is VIQCFZUOHMYPHN-ZNXZUWSGSA-N. The full InChI is InChI=1S/C38H53F9N2O5/c1-3-51-33(50)7-4-16-48-18-20-49(21-19-48)17-5-22-52-27-9-11-28-26(25-27)8-10-30-29(28)14-15-34(2)31(30)12-13-32(34)53-23-6-24-54-35(36(39,40)41,37(42,43)44)38(45,46)47/h9,11,25,29-32H,3-8,10,12-24H2,1-2H3/t29?,30?,31?,32-,34-/m0/s1.

What are the key properties of ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate?

ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate has a molecular weight of 788.83 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-[[(13S,17S)-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]propyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 176911636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).