tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate

C37H51F9N2O5 — CID 176846520

About tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate

tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate (PubChem CID 176846520) has the molecular formula C37H51F9N2O5 and a molecular weight of 774.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate
• PubChem CID: 176846520
• Molecular Formula: C37H51F9N2O5
• Molecular Weight: 774.81 g/mol
• Exact Mass: 774.37
• IUPAC Name: tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)CC1
• InChI: InChI=1S/C37H51F9N2O5/c1-32(2,3)53-31(49)48-18-16-47(17-19-48)15-5-20-50-25-8-10-26-24(23-25)7-9-28-27(26)13-14-33(4)29(28)11-12-30(33)51-21-6-22-52-34(35(38,39)40,36(41,42)43)37(44,45)46/h8,10,23,27-30H,5-7,9,11-22H2,1-4H3/t27-,28-,29+,30+,33+/m1/s1
• InChIKey: OBQQVYVTRASDIS-XZEPXJLQSA-N
• XLogP: 9.08
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate (CID 176846520) is tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)CC1.

What is the InChIKey of tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate?

The InChIKey is OBQQVYVTRASDIS-XZEPXJLQSA-N. The full InChI is InChI=1S/C37H51F9N2O5/c1-32(2,3)53-31(49)48-18-16-47(17-19-48)15-5-20-50-25-8-10-26-24(23-25)7-9-28-27(26)13-14-33(4)29(28)11-12-30(33)51-21-6-22-52-34(35(38,39)40,36(41,42)43)37(44,45)46/h8,10,23,27-30H,5-7,9,11-22H2,1-4H3/t27-,28-,29+,30+,33+/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate?

tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate has a molecular weight of 774.81 g/mol, XLogP of 9.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(8R,9S,13S,14S,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]piperazine-1-carboxylate is sourced from PubChem (CID 176846520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).