6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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

C38H58F7NO4S2 — CID 140958229

About 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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 140958229) has the molecular formula C38H58F7NO4S2 and a molecular weight of 790.00 g/mol. Its IUPAC name is 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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: 140958229
• Molecular Formula: C38H58F7NO4S2
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.37
• IUPAC Name: 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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(CCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OCCCOC(F)(C(F)(F)F)C(F)(F)F)CCC(C)(C)SSCCCCCCO
• InChI: InChI=1S/C38H58F7NO4S2/c1-34(2,52-51-25-8-6-5-7-21-47)18-19-46(4)20-24-48-28-11-13-29-27(26-28)10-12-31-30(29)16-17-35(3)32(31)14-15-33(35)49-22-9-23-50-36(39,37(40,41)42)38(43,44)45/h11,13,26,30-33,47H,5-10,12,14-25H2,1-4H3/t30?,31?,32?,33-,35-/m0/s1
• InChIKey: HKVNZRYSWKRHJC-OKXQMXTESA-N
• XLogP: 10.54
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
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 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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 140958229) is 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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(CCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OCCCOC(F)(C(F)(F)F)C(F)(F)F)CCC(C)(C)SSCCCCCCO.

What is the InChIKey of 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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 HKVNZRYSWKRHJC-OKXQMXTESA-N. The full InChI is InChI=1S/C38H58F7NO4S2/c1-34(2,52-51-25-8-6-5-7-21-47)18-19-46(4)20-24-48-28-11-13-29-27(26-28)10-12-31-30(29)16-17-35(3)32(31)14-15-33(35)49-22-9-23-50-36(39,37(40,41)42)38(43,44)45/h11,13,26,30-33,47H,5-10,12,14-25H2,1-4H3/t30?,31?,32?,33-,35-/m0/s1.

What are the key properties of 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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 790.00 g/mol, XLogP of 10.54, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[[(13S,17S)-17-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propoxy]-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 140958229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).