6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol

C41H63F9N2O4S2 — CID 137465537

About 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol

6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol (PubChem CID 137465537) has the molecular formula C41H63F9N2O4S2 and a molecular weight of 883.08 g/mol. Its IUPAC name is 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol
• PubChem CID: 137465537
• Molecular Formula: C41H63F9N2O4S2
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.41
• IUPAC Name: 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol
• SMILES: CN(CCO[C@H]1CCC2C3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCO)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C41H63F9N2O4S2/c1-36(2,58-57-27-9-7-6-8-23-53)18-19-51(4)20-24-54-30-11-13-31-29(28-30)10-12-33-32(31)16-17-37(3)34(33)14-15-35(37)55-25-21-52(5)22-26-56-38(39(42,43)44,40(45,46)47)41(48,49)50/h11,13,28,32-35,53H,6-10,12,14-27H2,1-5H3/t32?,33?,34?,35-,37-/m0/s1
• InChIKey: QSGXFRFSTMSPEV-DUQQMSCLSA-N
• XLogP: 10.72
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol?

The IUPAC name of 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol (CID 137465537) is 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol.

What is the SMILES notation for 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol?

The canonical SMILES for 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol is CN(CCO[C@H]1CCC2C3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCO)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol?

The InChIKey is QSGXFRFSTMSPEV-DUQQMSCLSA-N. The full InChI is InChI=1S/C41H63F9N2O4S2/c1-36(2,58-57-27-9-7-6-8-23-53)18-19-51(4)20-24-54-30-11-13-31-29(28-30)10-12-33-32(31)16-17-37(3)34(33)14-15-35(37)55-25-21-52(5)22-26-56-38(39(42,43)44,40(45,46)47)41(48,49)50/h11,13,28,32-35,53H,6-10,12,14-27H2,1-5H3/t32?,33?,34?,35-,37-/m0/s1.

What are the key properties of 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol?

6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol has a molecular weight of 883.08 g/mol, XLogP of 10.72, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]hexan-1-ol is sourced from PubChem (CID 137465537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).