[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate

C59H62O19 — CID 11286214

About [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 11286214) has the molecular formula C59H62O19 and a molecular weight of 1075.13 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 11286214
• Molecular Formula: C59H62O19
• Molecular Weight: 1075.13 g/mol
• Exact Mass: 1074.39
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C59H62O19/c1-38(60)72-48-44(36-70-53(63)39-24-12-7-13-25-39)74-59(50(47(48)62)75-55(65)41-28-16-9-17-29-41)78-49-45(37-71-54(64)40-26-14-8-15-27-40)73-58(69-35-23-6-4-3-5-22-34-46(61)68-2)52(77-57(67)43-32-20-11-21-33-43)51(49)76-56(66)42-30-18-10-19-31-42/h7-21,24-33,44-45,47-52,58-59,62H,3-6,22-23,34-37H2,1-2H3/t44-,45-,47+,48+,49-,50-,51+,52-,58-,59+/m1/s1
• InChIKey: YDGNQYKIDFHNFI-GDBQQGTASA-N
• XLogP: 7.43
• TPSA: 241.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.13
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate (CID 11286214) is [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is YDGNQYKIDFHNFI-GDBQQGTASA-N. The full InChI is InChI=1S/C59H62O19/c1-38(60)72-48-44(36-70-53(63)39-24-12-7-13-25-39)74-59(50(47(48)62)75-55(65)41-28-16-9-17-29-41)78-49-45(37-71-54(64)40-26-14-8-15-27-40)73-58(69-35-23-6-4-3-5-22-34-46(61)68-2)52(77-57(67)43-32-20-11-21-33-43)51(49)76-56(66)42-30-18-10-19-31-42/h7-21,24-33,44-45,47-52,58-59,62H,3-6,22-23,34-37H2,1-2H3/t44-,45-,47+,48+,49-,50-,51+,52-,58-,59+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1075.13 g/mol, XLogP of 7.43, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11286214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).