N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine

C34H48F9NO3S — CID 137465487

About N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine

N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine (PubChem CID 137465487) has the molecular formula C34H48F9NO3S and a molecular weight of 721.81 g/mol. Its IUPAC name is N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine.

Molecular Properties

• Compound Name: N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine
• PubChem CID: 137465487
• Molecular Formula: C34H48F9NO3S
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.32
• IUPAC Name: N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine
• SMILES: CSC(C)(C)CCN(C)CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
• InChI: InChI=1S/C34H48F9NO3S/c1-29(2,48-5)15-16-44(4)17-20-45-23-8-10-24-22(21-23)7-9-26-25(24)13-14-30(3)27(26)11-12-28(30)46-18-6-19-47-31(32(35,36)37,33(38,39)40)34(41,42)43/h8,10,21,25-28H,6-7,9,11-20H2,1-5H3/t25-,26-,27+,28+,30+/m1/s1
• InChIKey: PSWOAPZYACYLOG-BOJCFLQHSA-N
• XLogP: 9.60
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	9.60
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 N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine?

The IUPAC name of N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine (CID 137465487) is N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine.

What is the SMILES notation for N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine?

The canonical SMILES for N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine is CSC(C)(C)CCN(C)CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]12.

What is the InChIKey of N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine?

The InChIKey is PSWOAPZYACYLOG-BOJCFLQHSA-N. The full InChI is InChI=1S/C34H48F9NO3S/c1-29(2,48-5)15-16-44(4)17-20-45-23-8-10-24-22(21-23)7-9-26-25(24)13-14-30(3)27(26)11-12-28(30)46-18-6-19-47-31(32(35,36)37,33(38,39)40)34(41,42)43/h8,10,21,25-28H,6-7,9,11-20H2,1-5H3/t25-,26-,27+,28+,30+/m1/s1.

What are the key properties of N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine?

N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine has a molecular weight of 721.81 g/mol, XLogP of 9.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(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]ethyl]-N,3-dimethyl-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 137465487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).