2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride

C57H86ClN3O31 — CID 10654031

About 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride

2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride (PubChem CID 10654031) has the molecular formula C57H86ClN3O31 and a molecular weight of 1344.76 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride
• PubChem CID: 10654031
• Molecular Formula: C57H86ClN3O31
• Molecular Weight: 1344.76 g/mol
• Exact Mass: 1343.49
• IUPAC Name: 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride
• SMILES: COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OCCOCCOCCOCCOCCOCC[NH3+])O[C@@H]3CO)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.[Cl-]
• InChI: InChI=1S/C57H85N3O31.ClH/c1-31(62)59-44-40(82-34(4)65)27-57(56(72)73-9,90-50(44)48(84-36(6)67)42(83-35(5)66)29-80-33(3)64)91-51-49(85-37(7)68)43(30-81-53(71)39-13-11-10-12-14-39)88-55(52(51)86-38(8)69)89-47-41(28-61)87-54(45(46(47)70)60-32(2)63)79-26-25-78-24-23-77-22-21-76-20-19-75-18-17-74-16-15-58;/h10-14,40-52,54-55,61,70H,15-30,58H2,1-9H3,(H,59,62)(H,60,63);1H/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+,54+,55-,57-;/m0./s1
• InChIKey: LYWMOWVRQPYWCR-MRESUOKMSA-N
• XLogP: -6.35
• TPSA: 438.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.76
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride?

The IUPAC name of 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride (CID 10654031) is 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride is COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OCCOCCOCCOCCOCCOCC[NH3+])O[C@@H]3CO)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.[Cl-].

What is the InChIKey of 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride?

The InChIKey is LYWMOWVRQPYWCR-MRESUOKMSA-N. The full InChI is InChI=1S/C57H85N3O31.ClH/c1-31(62)59-44-40(82-34(4)65)27-57(56(72)73-9,90-50(44)48(84-36(6)67)42(83-35(5)66)29-80-33(3)64)91-51-49(85-37(7)68)43(30-81-53(71)39-13-11-10-12-14-39)88-55(52(51)86-38(8)69)89-47-41(28-61)87-54(45(46(47)70)60-32(2)63)79-26-25-78-24-23-77-22-21-76-20-19-75-18-17-74-16-15-58;/h10-14,40-52,54-55,61,70H,15-30,58H2,1-9H3,(H,59,62)(H,60,63);1H/t40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+,54+,55-,57-;/m0./s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride?

2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride has a molecular weight of 1344.76 g/mol, XLogP of -6.35, 38 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride is sourced from PubChem (CID 10654031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).