3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol

C30H43F6NO3S — CID 162621023

About 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol

3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol (PubChem CID 162621023) has the molecular formula C30H43F6NO3S and a molecular weight of 611.73 g/mol. Its IUPAC name is 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol.

Molecular Properties

• Compound Name: 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol
• PubChem CID: 162621023
• Molecular Formula: C30H43F6NO3S
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.29
• IUPAC Name: 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol
• SMILES: CC12CCC3c4ccc(OCCNCCCS)cc4CCC3C1CCC2OCCCOC(C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H43F6NO3S/c1-27-12-11-23-22-8-6-21(38-17-14-37-13-3-18-41)19-20(22)5-7-24(23)25(27)9-10-26(27)39-15-4-16-40-28(2,29(31,32)33)30(34,35)36/h6,8,19,23-26,37,41H,3-5,7,9-18H2,1-2H3
• InChIKey: DTVPIPIRMJZPQD-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 39.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol?

The IUPAC name of 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol (CID 162621023) is 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol.

What is the SMILES notation for 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol?

The canonical SMILES for 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol is CC12CCC3c4ccc(OCCNCCCS)cc4CCC3C1CCC2OCCCOC(C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol?

The InChIKey is DTVPIPIRMJZPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F6NO3S/c1-27-12-11-23-22-8-6-21(38-17-14-37-13-3-18-41)19-20(22)5-7-24(23)25(27)9-10-26(27)39-15-4-16-40-28(2,29(31,32)33)30(34,35)36/h6,8,19,23-26,37,41H,3-5,7,9-18H2,1-2H3.

What are the key properties of 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol?

3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol has a molecular weight of 611.73 g/mol, XLogP of 7.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propane-1-thiol is sourced from PubChem (CID 162621023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).