2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid

C53H86F5N7O27P2 — CID 168749900

About 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 168749900) has the molecular formula C53H86F5N7O27P2 and a molecular weight of 1410.23 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid
• PubChem CID: 168749900
• Molecular Formula: C53H86F5N7O27P2
• Molecular Weight: 1410.23 g/mol
• Exact Mass: 1409.50
• IUPAC Name: 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid
• SMILES: O=C(CCOCCOCCOCCN(CCOCCOCCOCCn1cc(CCO[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CCOCCOCCOCCn1cc(CCO[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C53H86F5N7O27P2/c54-40-41(55)43(57)51(44(58)42(40)56)92-39(66)3-11-79-19-25-85-26-20-80-14-6-63(7-15-81-21-27-86-29-23-83-17-9-64-33-35(59-61-64)1-12-88-52-49(71)47(69)45(67)37(90-52)4-31-93(73,74)75)8-16-82-22-28-87-30-24-84-18-10-65-34-36(60-62-65)2-13-89-53-50(72)48(70)46(68)38(91-53)5-32-94(76,77)78/h33-34,37-38,45-50,52-53,67-72H,1-32H2,(H2,73,74,75)(H2,76,77,78)/t37-,38-,45-,46-,47+,48+,49+,50+,52+,53+/m1/s1
• InChIKey: VLDNDUYSOKXRTQ-KSHFWSTASA-N
• XLogP: -2.42
• TPSA: 447.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.23
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid (CID 168749900) is 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid is O=C(CCOCCOCCOCCN(CCOCCOCCOCCn1cc(CCO[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CCOCCOCCOCCn1cc(CCO[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)Oc1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is VLDNDUYSOKXRTQ-KSHFWSTASA-N. The full InChI is InChI=1S/C53H86F5N7O27P2/c54-40-41(55)43(57)51(44(58)42(40)56)92-39(66)3-11-79-19-25-85-26-20-80-14-6-63(7-15-81-21-27-86-29-23-83-17-9-64-33-35(59-61-64)1-12-88-52-49(71)47(69)45(67)37(90-52)4-31-93(73,74)75)8-16-82-22-28-87-30-24-84-18-10-65-34-36(60-62-65)2-13-89-53-50(72)48(70)46(68)38(91-53)5-32-94(76,77)78/h33-34,37-38,45-50,52-53,67-72H,1-32H2,(H2,73,74,75)(H2,76,77,78)/t37-,38-,45-,46-,47+,48+,49+,50+,52+,53+/m1/s1.

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

2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 1410.23 g/mol, XLogP of -2.42, 51 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxyethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 168749900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).