3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

C69H93F9N3O8PS2 — CID 171475527

About 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 171475527) has the molecular formula C69H93F9N3O8PS2 and a molecular weight of 1358.61 g/mol. Its IUPAC name is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
• PubChem CID: 171475527
• Molecular Formula: C69H93F9N3O8PS2
• Molecular Weight: 1358.61 g/mol
• Exact Mass: 1357.60
• IUPAC Name: 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
• SMILES: COc1ccc(C(OCC(CCCOCCSSCCCN(C)CCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)CN(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C69H93F9N3O8PS2/c1-49(2)90(82,50(3)4)81(37-13-35-79)47-51(48-89-65(53-17-10-9-11-18-53,54-20-24-56(83-7)25-21-54)55-22-26-57(84-8)27-23-55)16-12-39-85-43-45-92-91-44-14-36-80(6)38-42-86-58-28-30-59-52(46-58)19-29-61-60(59)33-34-64(5)62(61)31-32-63(64)87-40-15-41-88-66(67(70,71)72,68(73,74)75)69(76,77)78/h9-11,17-18,20-28,30,46,49-51,60-63H,12-16,19,29,31-34,36-45,47-48H2,1-8H3/t51?,60-,61-,62+,63+,64+/m1/s1
• InChIKey: PGJCHJWRXHDLBI-PSTKYSHHSA-N
• XLogP: 17.59
• TPSA: 111.95 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.61
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The IUPAC name of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (CID 171475527) is 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.

What is the SMILES notation for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The canonical SMILES for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is COc1ccc(C(OCC(CCCOCCSSCCCN(C)CCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)CN(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The InChIKey is PGJCHJWRXHDLBI-PSTKYSHHSA-N. The full InChI is InChI=1S/C69H93F9N3O8PS2/c1-49(2)90(82,50(3)4)81(37-13-35-79)47-51(48-89-65(53-17-10-9-11-18-53,54-20-24-56(83-7)25-21-54)55-22-26-57(84-8)27-23-55)16-12-39-85-43-45-92-91-44-14-36-80(6)38-42-86-58-28-30-59-52(46-58)19-29-61-60(59)33-34-64(5)62(61)31-32-63(64)87-40-15-41-88-66(67(70,71)72,68(73,74)75)69(76,77)78/h9-11,17-18,20-28,30,46,49-51,60-63H,12-16,19,29,31-34,36-45,47-48H2,1-8H3/t51?,60-,61-,62+,63+,64+/m1/s1.

What are the key properties of 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?

3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 1358.61 g/mol, XLogP of 17.59, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[2-[[(8R,9S,13S,14S,17S)-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]ethyl-methylamino]propyldisulfanyl]ethoxy]pentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 171475527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).