[(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

C77H68O24 — CID 158459390

About [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 158459390) has the molecular formula C77H68O24 and a molecular weight of 1377.37 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 158459390
• Molecular Formula: C77H68O24
• Molecular Weight: 1377.37 g/mol
• Exact Mass: 1376.41
• IUPAC Name: [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: COC(=O)CC1[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H](OC2[C@H](OC(=O)c3ccccc3)C(O)OC(COC(=O)c3ccccc3)[C@H]2O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C77H68O24/c1-46-59(94-69(81)49-31-15-5-16-32-49)63(97-72(84)52-37-21-8-22-38-52)66(99-74(86)54-41-25-10-26-42-54)77(91-46)100-62-57(45-90-68(80)48-29-13-4-14-30-48)92-75(87)65(98-73(85)53-39-23-9-24-40-53)64(62)101-76-61(96-71(83)51-35-19-7-20-36-51)55(43-58(78)88-2)60(95-70(82)50-33-17-6-18-34-50)56(93-76)44-89-67(79)47-27-11-3-12-28-47/h3-42,46,55-57,59-66,75-77,87H,43-45H2,1-2H3/t46?,55?,56?,57?,59-,60-,61+,62-,63?,64?,65+,66?,75?,76+,77+/m1/s1
• InChIKey: REKYWZAMOXVFNI-BPFBTPSWSA-N
• XLogP: 9.19
• TPSA: 303.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.37
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 158459390) is [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is COC(=O)CC1[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H](OC2[C@H](OC(=O)c3ccccc3)C(O)OC(COC(=O)c3ccccc3)[C@H]2O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is REKYWZAMOXVFNI-BPFBTPSWSA-N. The full InChI is InChI=1S/C77H68O24/c1-46-59(94-69(81)49-31-15-5-16-32-49)63(97-72(84)52-37-21-8-22-38-52)66(99-74(86)54-41-25-10-26-42-54)77(91-46)100-62-57(45-90-68(80)48-29-13-4-14-30-48)92-75(87)65(98-73(85)53-39-23-9-24-40-53)64(62)101-76-61(96-71(83)51-35-19-7-20-36-51)55(43-58(78)88-2)60(95-70(82)50-33-17-6-18-34-50)56(93-76)44-89-67(79)47-27-11-3-12-28-47/h3-42,46,55-57,59-66,75-77,87H,43-45H2,1-2H3/t46?,55?,56?,57?,59-,60-,61+,62-,63?,64?,65+,66?,75?,76+,77+/m1/s1.

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

[(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1377.37 g/mol, XLogP of 9.19, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-benzoyloxy-4-[(2S,3S,5R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-(2-methoxy-2-oxoethyl)oxan-2-yl]oxy-6-hydroxy-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 158459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).