S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate

C42H52F11NO4S — CID 176846551

About S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate

S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate (PubChem CID 176846551) has the molecular formula C42H52F11NO4S and a molecular weight of 875.93 g/mol. Its IUPAC name is S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate.

Molecular Properties

• Compound Name: S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate
• PubChem CID: 176846551
• Molecular Formula: C42H52F11NO4S
• Molecular Weight: 875.93 g/mol
• Exact Mass: 875.34
• IUPAC Name: S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate
• SMILES: CC(=O)SCCCCCCN(C)Cc1c(F)cc(COc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1F
• InChI: InChI=1S/C42H52F11NO4S/c1-26(55)59-20-7-5-4-6-17-54(3)24-33-35(43)21-27(22-36(33)44)25-57-29-10-12-30-28(23-29)9-11-32-31(30)15-16-38(2)34(32)13-14-37(38)56-18-8-19-58-39(40(45,46)47,41(48,49)50)42(51,52)53/h10,12,21-23,31-32,34,37H,4-9,11,13-20,24-25H2,1-3H3/t31?,32?,34?,37-,38-/m0/s1
• InChIKey: UHMRVFPMQWHJRN-FTPCMAENSA-N
• XLogP: 11.89
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.93
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate?

The IUPAC name of S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate (CID 176846551) is S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate.

What is the SMILES notation for S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate?

The canonical SMILES for S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate is CC(=O)SCCCCCCN(C)Cc1c(F)cc(COc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1F.

What is the InChIKey of S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate?

The InChIKey is UHMRVFPMQWHJRN-FTPCMAENSA-N. The full InChI is InChI=1S/C42H52F11NO4S/c1-26(55)59-20-7-5-4-6-17-54(3)24-33-35(43)21-27(22-36(33)44)25-57-29-10-12-30-28(23-29)9-11-32-31(30)15-16-38(2)34(32)13-14-37(38)56-18-8-19-58-39(40(45,46)47,41(48,49)50)42(51,52)53/h10,12,21-23,31-32,34,37H,4-9,11,13-20,24-25H2,1-3H3/t31?,32?,34?,37-,38-/m0/s1.

What are the key properties of S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate?

S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate has a molecular weight of 875.93 g/mol, XLogP of 11.89, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[2,6-difluoro-4-[[(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]oxymethyl]phenyl]methyl-methylamino]hexyl] ethanethioate is sourced from PubChem (CID 176846551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).