(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid

C50H67F5N8O18 — CID 177122449

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid (PubChem CID 177122449) has the molecular formula C50H67F5N8O18 and a molecular weight of 1163.11 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid
• PubChem CID: 177122449
• Molecular Formula: C50H67F5N8O18
• Molecular Weight: 1163.11 g/mol
• Exact Mass: 1162.45
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid
• SMILES: COCCOCn1cc(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)nn4)cc3)O2)nn1
• InChI: InChI=1S/C50H67F5N8O18/c1-73-16-17-78-30-63-27-33(58-60-63)6-4-2-3-5-13-79-50(49(71)72)25-35(65)45(57-38(68)29-64)48(81-50)46(70)36(66)26-56-37(67)24-31-7-9-32(10-8-31)34-28-62(61-59-34)12-15-75-19-21-77-23-22-76-20-18-74-14-11-39(69)80-47-43(54)41(52)40(51)42(53)44(47)55/h7-10,27-28,35-36,45-46,48,64-66,70H,2-6,11-26,29-30H2,1H3,(H,56,67)(H,57,68)(H,71,72)/t35-,36+,45+,46+,48+,50+/m0/s1
• InChIKey: UJXYEWAVBGCYLQ-GJGOICTKSA-N
• XLogP: 0.52
• TPSA: 337.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.11
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid (CID 177122449) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid is COCCOCn1cc(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)nn4)cc3)O2)nn1.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The InChIKey is UJXYEWAVBGCYLQ-GJGOICTKSA-N. The full InChI is InChI=1S/C50H67F5N8O18/c1-73-16-17-78-30-63-27-33(58-60-63)6-4-2-3-5-13-79-50(49(71)72)25-35(65)45(57-38(68)29-64)48(81-50)46(70)36(66)26-56-37(67)24-31-7-9-32(10-8-31)34-28-62(61-59-34)12-15-75-19-21-77-23-22-76-20-18-74-14-11-39(69)80-47-43(54)41(52)40(51)42(53)44(47)55/h7-10,27-28,35-36,45-46,48,64-66,70H,2-6,11-26,29-30H2,1H3,(H,56,67)(H,57,68)(H,71,72)/t35-,36+,45+,46+,48+,50+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid has a molecular weight of 1163.11 g/mol, XLogP of 0.52, 39 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[1-(2-methoxyethoxymethyl)triazol-4-yl]hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 177122449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).