N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

C49H78F9N2O8PS2 — CID 161098201

About N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane (PubChem CID 161098201) has the molecular formula C49H78F9N2O8PS2 and a molecular weight of 1092.27 g/mol. Its IUPAC name is N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.

Molecular Properties

• Compound Name: N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
• PubChem CID: 161098201
• Molecular Formula: C49H78F9N2O8PS2
• Molecular Weight: 1092.27 g/mol
• Exact Mass: 1091.49
• IUPAC Name: N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
• SMILES: [2H]CC(CCCOCCSSCCOCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(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]OC
• InChI: InChI=1S/C48H74F9N2O7PS2.CH4O/c1-34(2)59(35(3)4)67(65-27-21-58-7)66-33-36(5)12-10-23-61-29-31-69-68-30-28-60-22-8-9-24-62-38-14-16-39-37(32-38)13-15-41-40(39)19-20-44(6)42(41)17-18-43(44)63-25-11-26-64-45(46(49,50)51,47(52,53)54)48(55,56)57;1-2/h14,16,32,34-36,40-43H,8-13,15,17-31,33H2,1-6H3;2H,1H3/i5D;2T
• InChIKey: UIBPQMBFTUTPHO-BRVWWAPJSA-N
• XLogP: 13.66
• TPSA: 92.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.27
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?

The IUPAC name of N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane (CID 161098201) is N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.

What is the SMILES notation for N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?

The canonical SMILES for N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is [2H]CC(CCCOCCSSCCOCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(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]OC.

What is the InChIKey of N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?

The InChIKey is UIBPQMBFTUTPHO-BRVWWAPJSA-N. The full InChI is InChI=1S/C48H74F9N2O7PS2.CH4O/c1-34(2)59(35(3)4)67(65-27-21-58-7)66-33-36(5)12-10-23-61-29-31-69-68-30-28-60-22-8-9-24-62-38-14-16-39-37(32-38)13-15-41-40(39)19-20-44(6)42(41)17-18-43(44)63-25-11-26-64-45(46(49,50)51,47(52,53)54)48(55,56)57;1-2/h14,16,32,34-36,40-43H,8-13,15,17-31,33H2,1-6H3;2H,1H3/i5D;2T.

What are the key properties of N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?

N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane has a molecular weight of 1092.27 g/mol, XLogP of 13.66, 33 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(deuteriomethyl)-5-[2-[2-[4-[[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]oxy]butoxy]ethyldisulfanyl]ethoxy]pentoxy]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is sourced from PubChem (CID 161098201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).