[(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate

C91H92Cl2N12O31 — CID 166890795

About [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate

[(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate (PubChem CID 166890795) has the molecular formula C91H92Cl2N12O31 and a molecular weight of 1920.70 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate
• PubChem CID: 166890795
• Molecular Formula: C91H92Cl2N12O31
• Molecular Weight: 1920.70 g/mol
• Exact Mass: 1918.54
• IUPAC Name: [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@@H]4O[C@H](Cc5cn(CO[C@H]6O[C@@H](Cn7cc(COCCOCc8cn(C)nn8)nn7)[C@@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl
• InChI: InChI=1S/C91H92Cl2N12O31/c1-52(106)119-49-70-71(93)75(123-54(3)108)78(124-55(4)109)90(128-70)136-91(50-92)81(125-56(5)110)74(122-53(2)107)69(135-91)45-104-43-66(97-100-104)48-120-88-79(133-86(115)61-33-21-11-22-34-61)76(131-84(113)59-29-17-9-18-30-59)72(129-82(111)57-25-13-7-14-26-57)67(126-88)39-63-41-105(101-94-63)51-121-89-80(134-87(116)62-35-23-12-24-36-62)77(132-85(114)60-31-19-10-20-32-60)73(130-83(112)58-27-15-8-16-28-58)68(127-89)44-103-42-65(96-99-103)47-118-38-37-117-46-64-40-102(6)98-95-64/h7-36,40-43,67-81,88-90H,37-39,44-51H2,1-6H3/t67-,68+,69-,70-,71+,72+,73-,74-,75+,76+,77-,78-,79+,80-,81+,88-,89+,90+,91+/m1/s1
• InChIKey: GLRMUIFXBZLVSN-JEKRFKADSA-N
• XLogP: 6.53
• TPSA: 495.21 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.70
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate (CID 166890795) is [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@]2(CCl)O[C@H](Cn3cc(CO[C@@H]4O[C@H](Cc5cn(CO[C@H]6O[C@@H](Cn7cc(COCCOCc8cn(C)nn8)nn7)[C@@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl.

What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate?

The InChIKey is GLRMUIFXBZLVSN-JEKRFKADSA-N. The full InChI is InChI=1S/C91H92Cl2N12O31/c1-52(106)119-49-70-71(93)75(123-54(3)108)78(124-55(4)109)90(128-70)136-91(50-92)81(125-56(5)110)74(122-53(2)107)69(135-91)45-104-43-66(97-100-104)48-120-88-79(133-86(115)61-33-21-11-22-34-61)76(131-84(113)59-29-17-9-18-30-59)72(129-82(111)57-25-13-7-14-26-57)67(126-88)39-63-41-105(101-94-63)51-121-89-80(134-87(116)62-35-23-12-24-36-62)77(132-85(114)60-31-19-10-20-32-60)73(130-83(112)58-27-15-8-16-28-58)68(127-89)44-103-42-65(96-99-103)47-118-38-37-117-46-64-40-102(6)98-95-64/h7-36,40-43,67-81,88-90H,37-39,44-51H2,1-6H3/t67-,68+,69-,70-,71+,72+,73-,74-,75+,76+,77-,78-,79+,80-,81+,88-,89+,90+,91+/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate?

[(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate has a molecular weight of 1920.70 g/mol, XLogP of 6.53, 40 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2S,3R,4R,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-2-[[1-[[(2R,3R,4R,5R,6S)-3,4,5-tribenzoyloxy-6-[[4-[2-[(1-methyltriazol-4-yl)methoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxan-3-yl] benzoate is sourced from PubChem (CID 166890795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).