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]hexane-1-thiol

C40H50F11NO3S — CID 176846553

About 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]hexane-1-thiol

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]hexane-1-thiol (PubChem CID 176846553) has the molecular formula C40H50F11NO3S and a molecular weight of 833.89 g/mol. Its IUPAC name is 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]hexane-1-thiol.

Molecular Properties

• Compound Name: 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]hexane-1-thiol
• PubChem CID: 176846553
• Molecular Formula: C40H50F11NO3S
• Molecular Weight: 833.89 g/mol
• Exact Mass: 833.33
• IUPAC Name: 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]hexane-1-thiol
• SMILES: CN(CCCCCCS)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/C40H50F11NO3S/c1-36-15-14-29-28-11-9-27(54-24-25-20-33(41)31(34(42)21-25)23-52(2)16-5-3-4-6-19-56)22-26(28)8-10-30(29)32(36)12-13-35(36)53-17-7-18-55-37(38(43,44)45,39(46,47)48)40(49,50)51/h9,11,20-22,29-30,32,35,56H,3-8,10,12-19,23-24H2,1-2H3/t29?,30?,32?,35-,36-/m0/s1
• InChIKey: BCEFBWKBVJMMEX-XNFNKRSISA-N
• XLogP: 11.54
• TPSA: 30.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.89
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]hexane-1-thiol?

The IUPAC name of 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]hexane-1-thiol (CID 176846553) is 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]hexane-1-thiol.

What is the SMILES notation for 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]hexane-1-thiol?

The canonical SMILES for 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]hexane-1-thiol is CN(CCCCCCS)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 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]hexane-1-thiol?

The InChIKey is BCEFBWKBVJMMEX-XNFNKRSISA-N. The full InChI is InChI=1S/C40H50F11NO3S/c1-36-15-14-29-28-11-9-27(54-24-25-20-33(41)31(34(42)21-25)23-52(2)16-5-3-4-6-19-56)22-26(28)8-10-30(29)32(36)12-13-35(36)53-17-7-18-55-37(38(43,44)45,39(46,47)48)40(49,50)51/h9,11,20-22,29-30,32,35,56H,3-8,10,12-19,23-24H2,1-2H3/t29?,30?,32?,35-,36-/m0/s1.

What are the key properties of 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]hexane-1-thiol?

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]hexane-1-thiol has a molecular weight of 833.89 g/mol, XLogP of 11.54, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]hexane-1-thiol is sourced from PubChem (CID 176846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).