[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate

C95H93NO24 — CID 177449922

About [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 177449922) has the molecular formula C95H93NO24 and a molecular weight of 1632.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 177449922
• Molecular Formula: C95H93NO24
• Molecular Weight: 1632.77 g/mol
• Exact Mass: 1631.61
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate
• SMILES: CC(C)(C)OC(=O)NCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C95H93NO24/c1-95(2,3)120-94(103)96-54-55-105-91-83(116-89(101)71-50-30-12-31-51-71)80(115-88(100)70-48-28-11-29-49-70)78(75(111-91)62-110-86(98)68-44-24-9-25-45-68)118-93-84(117-90(102)72-52-32-13-33-53-72)81(77(114-87(99)69-46-26-10-27-47-69)74(113-93)61-109-85(97)67-42-22-8-23-43-67)119-92-82(108-59-66-40-20-7-21-41-66)79(107-58-65-38-18-6-19-39-65)76(106-57-64-36-16-5-17-37-64)73(112-92)60-104-56-63-34-14-4-15-35-63/h4-53,73-84,91-93H,54-62H2,1-3H3,(H,96,103)/t73-,74-,75-,76+,77+,78-,79+,80+,81+,82-,83-,84-,91-,92-,93+/m1/s1
• InChIKey: HHLVZYFVXXCCCO-ASLHNJDOSA-N
• XLogP: 14.06
• TPSA: 288.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.77
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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 [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate (CID 177449922) is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate is CC(C)(C)OC(=O)NCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate?

The InChIKey is HHLVZYFVXXCCCO-ASLHNJDOSA-N. The full InChI is InChI=1S/C95H93NO24/c1-95(2,3)120-94(103)96-54-55-105-91-83(116-89(101)71-50-30-12-31-51-71)80(115-88(100)70-48-28-11-29-49-70)78(75(111-91)62-110-86(98)68-44-24-9-25-45-68)118-93-84(117-90(102)72-52-32-13-33-53-72)81(77(114-87(99)69-46-26-10-27-47-69)74(113-93)61-109-85(97)67-42-22-8-23-43-67)119-92-82(108-59-66-40-20-7-21-41-66)79(107-58-65-38-18-6-19-39-65)76(106-57-64-36-16-5-17-37-64)73(112-92)60-104-56-63-34-14-4-15-35-63/h4-53,73-84,91-93H,54-62H2,1-3H3,(H,96,103)/t73-,74-,75-,76+,77+,78-,79+,80+,81+,82-,83-,84-,91-,92-,93+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1632.77 g/mol, XLogP of 14.06, 35 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 177449922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).