3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine

3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine (PubChem CID 156624618) has the molecular formula C53H73F13N3O6PS2 and a molecular weight of 1191.27 g/mol. Its IUPAC name is 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name	3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine
PubChem CID	156624618
Molecular Formula	C53H73F13N3O6PS2
Molecular Weight	1191.27 g/mol
Exact Mass	1190.45
IUPAC Name	3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine
SMILES	[2H]CC(CCCOCCSSCCCN(C)Cc1c(F)c(F)c(Oc2ccc3c(c2)CCC2C3CCC3(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC23)c(F)c1F)COP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChI	InChI=1S/C53H73F13N3O6PS2/c1-33(2)69(34(3)4)76(73-26-21-67-7)74-32-35(5)12-9-23-70-27-29-78-77-28-10-22-68(8)31-41-44(54)46(56)48(47(57)45(41)55)75-37-14-16-38-36(30-37)13-15-40-39(38)19-20-49(6)42(40)17-18-43(49)71-24-11-25-72-50(51(58,59)60,52(61,62)63)53(64,65)66/h14,16,30,33-35,39-40,42-43H,9-13,15,17-29,31-32H2,1-6,8H3/i5D
InChIKey	YKMAQUBEMWNLRE-UICOGKGYSA-N
XLogP	16.04
TPSA	66.22 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	32
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.27
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine (CID 156624618) is 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine?

The canonical SMILES for 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine is [2H]CC(CCCOCCSSCCCN(C)Cc1c(F)c(F)c(Oc2ccc3c(c2)CCC2C3CCC3(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC23)c(F)c1F)COP(OCC[N+]#[C-])N(C(C)C)C(C)C.

What is the InChIKey of 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine?

The InChIKey is YKMAQUBEMWNLRE-UICOGKGYSA-N. The full InChI is InChI=1S/C53H73F13N3O6PS2/c1-33(2)69(34(3)4)76(73-26-21-67-7)74-32-35(5)12-9-23-70-27-29-78-77-28-10-22-68(8)31-41-44(54)46(56)48(47(57)45(41)55)75-37-14-16-38-36(30-37)13-15-40-39(38)19-20-49(6)42(40)17-18-43(49)71-24-11-25-72-50(51(58,59)60,52(61,62)63)53(64,65)66/h14,16,30,33-35,39-40,42-43H,9-13,15,17-29,31-32H2,1-6,8H3/i5D.

What are the key properties of 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine?

Where does this data come from?

All data for 3-[2-[4-(deuteriomethyl)-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]ethyldisulfanyl]-N-methyl-N-[[2,3,5,6-tetrafluoro-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]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 156624618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).