3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile

C44H70F6N3O6PS2 — CID 167246856

About 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile (PubChem CID 167246856) has the molecular formula C44H70F6N3O6PS2 and a molecular weight of 946.15 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 167246856
• Molecular Formula: C44H70F6N3O6PS2
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.43
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile
• SMILES: CCCC(OCCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCN(C)CCCSSCCOOP(OCCC#N)N(C(C)C)C(C)C)ccc4[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C44H70F6N3O6PS2/c1-8-19-42(43(45,46)47,44(48,49)50)56-25-11-24-55-40-17-16-39-38-14-12-34-31-35(13-15-36(34)37(38)18-20-41(39,40)6)54-27-23-52(7)22-10-29-61-62-30-28-57-59-60(58-26-9-21-51)53(32(2)3)33(4)5/h13,15,31-33,37-40H,8-12,14,16-20,22-30H2,1-7H3/t37-,38-,39+,40+,41+,60?/m1/s1
• InChIKey: MIMVZCJRBFHXHD-JNPVVLIUSA-N
• XLogP: 12.30
• TPSA: 85.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile (CID 167246856) is 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile is CCCC(OCCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCN(C)CCCSSCCOOP(OCCC#N)N(C(C)C)C(C)C)ccc4[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile?

The InChIKey is MIMVZCJRBFHXHD-JNPVVLIUSA-N. The full InChI is InChI=1S/C44H70F6N3O6PS2/c1-8-19-42(43(45,46)47,44(48,49)50)56-25-11-24-55-40-17-16-39-38-14-12-34-31-35(13-15-36(34)37(38)18-20-41(39,40)6)54-27-23-52(7)22-10-29-61-62-30-28-57-59-60(58-26-9-21-51)53(32(2)3)33(4)5/h13,15,31-33,37-40H,8-12,14,16-20,22-30H2,1-7H3/t37-,38-,39+,40+,41+,60?/m1/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile has a molecular weight of 946.15 g/mol, XLogP of 12.30, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[2-[3-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]propyldisulfanyl]ethylperoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 167246856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).