3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine

C42H54F11NO4S2 — CID 142613699

About 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine

3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine (PubChem CID 142613699) has the molecular formula C42H54F11NO4S2 and a molecular weight of 910.01 g/mol. Its IUPAC name is 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine
• PubChem CID: 142613699
• Molecular Formula: C42H54F11NO4S2
• Molecular Weight: 910.01 g/mol
• Exact Mass: 909.33
• IUPAC Name: 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine
• SMILES: CCCCOCCSSCCCN(C)Cc1c(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/C42H54F11NO4S2/c1-4-5-17-55-20-22-60-59-21-6-16-54(3)26-33-35(43)24-29(25-36(33)44)58-28-9-11-30-27(23-28)8-10-32-31(30)14-15-38(2)34(32)12-13-37(38)56-18-7-19-57-39(40(45,46)47,41(48,49)50)42(51,52)53/h9,11,23-25,31-32,34,37H,4-8,10,12-22,26H2,1-3H3
• InChIKey: UJGHAPSQCUPQQA-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 40.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.01
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine?

The IUPAC name of 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine (CID 142613699) is 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine.

What is the SMILES notation for 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine?

The canonical SMILES for 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine is CCCCOCCSSCCCN(C)Cc1c(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 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine?

The InChIKey is UJGHAPSQCUPQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F11NO4S2/c1-4-5-17-55-20-22-60-59-21-6-16-54(3)26-33-35(43)24-29(25-36(33)44)58-28-9-11-30-27(23-28)8-10-32-31(30)14-15-38(2)34(32)12-13-37(38)56-18-7-19-57-39(40(45,46)47,41(48,49)50)42(51,52)53/h9,11,23-25,31-32,34,37H,4-8,10,12-22,26H2,1-3H3.

What are the key properties of 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine?

3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine has a molecular weight of 910.01 g/mol, XLogP of 12.85, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-butoxyethyldisulfanyl)-N-[[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]phenyl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 142613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).