N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane

C49H79F9N3O6PS2 — CID 159485506

About N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane

N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane (PubChem CID 159485506) has the molecular formula C49H79F9N3O6PS2 and a molecular weight of 1075.29 g/mol. Its IUPAC name is N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane.

Molecular Properties

• Compound Name: N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane
• PubChem CID: 159485506
• Molecular Formula: C49H79F9N3O6PS2
• Molecular Weight: 1075.29 g/mol
• Exact Mass: 1074.51
• IUPAC Name: N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane
• SMILES: [2H]OCC(CCCCCCSSCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)COP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]C
• InChI: InChI=1S/C48H75F9N3O6PS2.CH4/c1-34(2)60(35(3)4)67(65-26-22-58-6)66-33-36(32-61)13-10-8-9-11-29-68-69-30-12-25-62-38-15-17-39-37(31-38)14-16-41-40(39)20-21-44(5)42(41)18-19-43(44)63-27-23-59(7)24-28-64-45(46(49,50)51,47(52,53)54)48(55,56)57;/h15,17,31,34-36,40-43,61H,8-14,16,18-30,32-33H2,1-5,7H3;1H4/i61D;1T
• InChIKey: LXNJOWVFBGUOSX-IFMJAVFPSA-N
• XLogP: 13.95
• TPSA: 77.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.29
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane?

The IUPAC name of N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane (CID 159485506) is N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane.

What is the SMILES notation for N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane?

The canonical SMILES for N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane is [2H]OCC(CCCCCCSSCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)COP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]C.

What is the InChIKey of N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane?

The InChIKey is LXNJOWVFBGUOSX-IFMJAVFPSA-N. The full InChI is InChI=1S/C48H75F9N3O6PS2.CH4/c1-34(2)60(35(3)4)67(65-26-22-58-6)66-33-36(32-61)13-10-8-9-11-29-68-69-30-12-25-62-38-15-17-39-37(31-38)14-16-41-40(39)20-21-44(5)42(41)18-19-43(44)63-27-23-59(7)24-28-64-45(46(49,50)51,47(52,53)54)48(55,56)57;/h15,17,31,34-36,40-43,61H,8-14,16,18-30,32-33H2,1-5,7H3;1H4/i61D;1T.

What are the key properties of N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane?

N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane has a molecular weight of 1075.29 g/mol, XLogP of 13.95, 32 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(deuteriooxymethyl)-8-[3-[[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]propyldisulfanyl]octoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiomethane is sourced from PubChem (CID 159485506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).