[(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate

C41H66F3N4O9P — CID 170094219

About [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate (PubChem CID 170094219) has the molecular formula C41H66F3N4O9P and a molecular weight of 846.97 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
• PubChem CID: 170094219
• Molecular Formula: C41H66F3N4O9P
• Molecular Weight: 846.97 g/mol
• Exact Mass: 846.45
• IUPAC Name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
• SMILES: [H]/N=C/N=C(\N)c1ccc([C@]2(C)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc3ccc(C(F)(F)F)cc3)[C@@H](O)[C@H]2O)[nH]1
• InChI: InChI=1S/C41H66F3N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-27-33(54-26-31-19-21-32(22-20-31)41(42,43)44)28-55-58(51,52)56-29-35-37(49)38(50)40(2,57-35)36-24-23-34(48-36)39(46)47-30-45/h19-24,30,33,35,37-38,48-50H,3-18,25-29H2,1-2H3,(H,51,52)(H3,45,46,47)/t33-,35-,37-,38-,40+/m1/s1
• InChIKey: KTCRHGUSQJFGIB-RTZKIGCUSA-N
• XLogP: 8.68
• TPSA: 201.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.97
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate (CID 170094219) is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate is [H]/N=C/N=C(\N)c1ccc([C@]2(C)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc3ccc(C(F)(F)F)cc3)[C@@H](O)[C@H]2O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

The InChIKey is KTCRHGUSQJFGIB-RTZKIGCUSA-N. The full InChI is InChI=1S/C41H66F3N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-27-33(54-26-31-19-21-32(22-20-31)41(42,43)44)28-55-58(51,52)56-29-35-37(49)38(50)40(2,57-35)36-24-23-34(48-36)39(46)47-30-45/h19-24,30,33,35,37-38,48-50H,3-18,25-29H2,1-2H3,(H,51,52)(H3,45,46,47)/t33-,35-,37-,38-,40+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate?

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate has a molecular weight of 846.97 g/mol, XLogP of 8.68, 31 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 170094219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).