2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid

C40H48F5N4O15P — CID 166068859

About 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid (PubChem CID 166068859) has the molecular formula C40H48F5N4O15P and a molecular weight of 950.80 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid
• PubChem CID: 166068859
• Molecular Formula: C40H48F5N4O15P
• Molecular Weight: 950.80 g/mol
• Exact Mass: 950.28
• IUPAC Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid
• SMILES: O=C(CCCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1)Nc1ccc2cc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1
• InChI: InChI=1S/C40H48F5N4O15P/c41-31-32(42)34(44)39(35(45)33(31)43)64-30(51)8-11-58-13-15-60-17-18-61-16-14-59-12-10-49-22-26(47-48-49)2-1-3-29(50)46-25-6-4-24-21-27(7-5-23(24)20-25)62-40-38(54)37(53)36(52)28(63-40)9-19-65(55,56)57/h4-7,20-22,28,36-38,40,52-54H,1-3,8-19H2,(H,46,50)(H2,55,56,57)/t28-,36-,37+,38+,40+/m1/s1
• InChIKey: MVSFDJLNXXCUKD-UVWPTEKOSA-N
• XLogP: 2.90
• TPSA: 259.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.80
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid (CID 166068859) is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid?

The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid is O=C(CCCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1)Nc1ccc2cc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1.

What is the InChIKey of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid?

The InChIKey is MVSFDJLNXXCUKD-UVWPTEKOSA-N. The full InChI is InChI=1S/C40H48F5N4O15P/c41-31-32(42)34(44)39(35(45)33(31)43)64-30(51)8-11-58-13-15-60-17-18-61-16-14-59-12-10-49-22-26(47-48-49)2-1-3-29(50)46-25-6-4-24-21-27(7-5-23(24)20-25)62-40-38(54)37(53)36(52)28(63-40)9-19-65(55,56)57/h4-7,20-22,28,36-38,40,52-54H,1-3,8-19H2,(H,46,50)(H2,55,56,57)/t28-,36-,37+,38+,40+/m1/s1.

What are the key properties of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid?

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid has a molecular weight of 950.80 g/mol, XLogP of 2.90, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[6-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]naphthalen-2-yl]oxyoxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 166068859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).