3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C110H142F18N6O22P2 — CID 159294722

About 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 159294722) has the molecular formula C110H142F18N6O22P2 and a molecular weight of 2304.28 g/mol. Its IUPAC name is 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 159294722
• Molecular Formula: C110H142F18N6O22P2
• Molecular Weight: 2304.28 g/mol
• Exact Mass: 2302.94
• IUPAC Name: 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COC[C@H]1O[C@@H](N2CC(C)C(=O)N(CCCCOc3ccc4c(c3)CCC3C4CCC4(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC34)C2=O)C[C@H]1OP(=O)(O)OC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)N(CCCCOc4ccc5c(c4)CCC4C5CCC5(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC45)C3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C69H86F9N4O11P.C41H56F9N2O11P/c1-44(2)82(45(3)4)94(91-39-14-34-79)93-58-41-61(92-59(58)43-90-65(48-16-10-9-11-17-48,49-19-23-51(85-7)24-20-49)50-21-25-52(86-8)26-22-50)81-42-46(5)62(83)80(63(81)84)35-12-13-36-87-53-27-29-54-47(40-53)18-28-56-55(54)32-33-64(6)57(56)30-31-60(64)88-37-15-38-89-66(67(70,71)72,68(73,74)75)69(76,77)78;1-24-22-52(34-21-31(32(62-34)23-57-3)63-64(55,56)58-4)36(54)51(35(24)53)16-5-6-17-59-26-9-11-27-25(20-26)8-10-29-28(27)14-15-37(2)30(29)12-13-33(37)60-18-7-19-61-38(39(42,43)44,40(45,46)47)41(48,49)50/h9-11,16-17,19-27,29,40,44-46,55-61H,12-15,18,28,30-33,35-39,41-43H2,1-8H3;9,11,20,24,28-34H,5-8,10,12-19,21-23H2,1-4H3,(H,55,56)/t46?,55?,56?,57?,58-,59-,60?,61-,64?,94?;24?,28?,29?,30?,31-,32-,33?,34-,37?/m11/s1
• InChIKey: LAOILFJLHWSODN-WUCPKVIFSA-N
• XLogP: 24.33
• TPSA: 293.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.28
LogP ≤ 5	24.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 159294722) is 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COC[C@H]1O[C@@H](N2CC(C)C(=O)N(CCCCOc3ccc4c(c3)CCC3C4CCC4(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC34)C2=O)C[C@H]1OP(=O)(O)OC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)N(CCCCOc4ccc5c(c4)CCC4C5CCC5(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC45)C3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is LAOILFJLHWSODN-WUCPKVIFSA-N. The full InChI is InChI=1S/C69H86F9N4O11P.C41H56F9N2O11P/c1-44(2)82(45(3)4)94(91-39-14-34-79)93-58-41-61(92-59(58)43-90-65(48-16-10-9-11-17-48,49-19-23-51(85-7)24-20-49)50-21-25-52(86-8)26-22-50)81-42-46(5)62(83)80(63(81)84)35-12-13-36-87-53-27-29-54-47(40-53)18-28-56-55(54)32-33-64(6)57(56)30-31-60(64)88-37-15-38-89-66(67(70,71)72,68(73,74)75)69(76,77)78;1-24-22-52(34-21-31(32(62-34)23-57-3)63-64(55,56)58-4)36(54)51(35(24)53)16-5-6-17-59-26-9-11-27-25(20-26)8-10-29-28(27)14-15-37(2)30(29)12-13-33(37)60-18-7-19-61-38(39(42,43)44,40(45,46)47)41(48,49)50/h9-11,16-17,19-27,29,40,44-46,55-61H,12-15,18,28,30-33,35-39,41-43H2,1-8H3;9,11,20,24,28-34H,5-8,10,12-19,21-23H2,1-4H3,(H,55,56)/t46?,55?,56?,57?,58-,59-,60?,61-,64?,94?;24?,28?,29?,30?,31-,32-,33?,34-,37?/m11/s1.

What are the key properties of 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 2304.28 g/mol, XLogP of 24.33, 47 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;[(2R,3R,5R)-5-[3-[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]butyl]-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 159294722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).