[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate

C84H72O26 — CID 101264141

About [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 101264141) has the molecular formula C84H72O26 and a molecular weight of 1497.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 101264141
• Molecular Formula: C84H72O26
• Molecular Weight: 1497.47 g/mol
• Exact Mass: 1496.43
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C84H72O26/c1-51(85)99-72-68(107-79(92)58-42-24-9-25-43-58)65(104-76(89)55-36-18-6-19-37-55)62(49-97-74(87)53-32-14-4-15-33-53)102-84(72)110-69-66(105-77(90)56-38-20-7-21-39-56)63(100-82(95-2)70(69)108-80(93)59-44-26-10-27-45-59)50-98-83-71(109-81(94)60-46-28-11-29-47-60)67(106-78(91)57-40-22-8-23-41-57)64(103-75(88)54-34-16-5-17-35-54)61(101-83)48-96-73(86)52-30-12-3-13-31-52/h3-47,61-72,82-84H,48-50H2,1-2H3/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,82+,83+,84-/m1/s1
• InChIKey: SOXIKLWKRDOYDE-OBWPVEMYSA-N
• XLogP: 10.43
• TPSA: 318.38 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.47
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate (CID 101264141) is [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is SOXIKLWKRDOYDE-OBWPVEMYSA-N. The full InChI is InChI=1S/C84H72O26/c1-51(85)99-72-68(107-79(92)58-42-24-9-25-43-58)65(104-76(89)55-36-18-6-19-37-55)62(49-97-74(87)53-32-14-4-15-33-53)102-84(72)110-69-66(105-77(90)56-38-20-7-21-39-56)63(100-82(95-2)70(69)108-80(93)59-44-26-10-27-45-59)50-98-83-71(109-81(94)60-46-28-11-29-47-60)67(106-78(91)57-40-22-8-23-41-57)64(103-75(88)54-34-16-5-17-35-54)61(101-83)48-96-73(86)52-30-12-3-13-31-52/h3-47,61-72,82-84H,48-50H2,1-2H3/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,82+,83+,84-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1497.47 g/mol, XLogP of 10.43, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101264141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).