[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate

C63H80N6O26 — CID 175626798

About [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate

[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate (PubChem CID 175626798) has the molecular formula C63H80N6O26 and a molecular weight of 1337.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
• PubChem CID: 175626798
• Molecular Formula: C63H80N6O26
• Molecular Weight: 1337.35 g/mol
• Exact Mass: 1336.51
• IUPAC Name: [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](C)[C@H](OCc4cn(C[C@H]5O[C@H](OCc6cn(C)nn6)[C@@H](C)[C@@H](OC(=O)c6ccccc6)[C@@H]5OC(=O)c5ccccc5)nn4)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C63H80N6O26/c1-31-50(84-38(8)73)56(94-63-34(4)52(86-40(10)75)57(49(91-63)30-81-37(7)72)95-62-33(3)51(85-39(9)74)55(87-41(11)76)47(90-62)28-79-35(5)70)48(29-80-36(6)71)89-61(31)83-27-45-24-69(67-65-45)25-46-54(93-59(78)43-21-17-14-18-22-43)53(92-58(77)42-19-15-13-16-20-42)32(2)60(88-46)82-26-44-23-68(12)66-64-44/h13-24,31-34,46-57,60-63H,25-30H2,1-12H3/t31-,32+,33-,34-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60+,61-,62-,63-/m1/s1
• InChIKey: ZCYLJCWQMAQCKY-IGLGPQCQSA-N
• XLogP: 3.22
• TPSA: 371.96 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1337.35
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate (CID 175626798) is [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](C)[C@H](OCc4cn(C[C@H]5O[C@H](OCc6cn(C)nn6)[C@@H](C)[C@@H](OC(=O)c6ccccc6)[C@@H]5OC(=O)c5ccccc5)nn4)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?

The InChIKey is ZCYLJCWQMAQCKY-IGLGPQCQSA-N. The full InChI is InChI=1S/C63H80N6O26/c1-31-50(84-38(8)73)56(94-63-34(4)52(86-40(10)75)57(49(91-63)30-81-37(7)72)95-62-33(3)51(85-39(9)74)55(87-41(11)76)47(90-62)28-79-35(5)70)48(29-80-36(6)71)89-61(31)83-27-45-24-69(67-65-45)25-46-54(93-59(78)43-21-17-14-18-22-43)53(92-58(77)42-19-15-13-16-20-42)32(2)60(88-46)82-26-44-23-68(12)66-64-44/h13-24,31-34,46-57,60-63H,25-30H2,1-12H3/t31-,32+,33-,34-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60+,61-,62-,63-/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?

[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate has a molecular weight of 1337.35 g/mol, XLogP of 3.22, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate is sourced from PubChem (CID 175626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).