[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

C54H66O29 — CID 102035621

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 102035621) has the molecular formula C54H66O29 and a molecular weight of 1179.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 102035621
• Molecular Formula: C54H66O29
• Molecular Weight: 1179.09 g/mol
• Exact Mass: 1178.37
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1OC(O)C[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC2C[C@@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C54H66O29/c1-25(55)67-22-38-44(35(71-27(3)57)19-41(63)77-38)82-54-50(76-32(8)62)48(74-30(6)60)46(40(80-54)24-70-52(66)34-17-13-10-14-18-34)81-42-20-36(72-28(4)58)45(39(78-42)23-68-26(2)56)83-53-49(75-31(7)61)47(73-29(5)59)43(64)37(79-53)21-69-51(65)33-15-11-9-12-16-33/h9-18,35-50,53-54,63-64H,19-24H2,1-8H3/t35-,36-,37-,38-,39-,40-,41?,42?,43-,44+,45+,46-,47+,48+,49-,50-,53-,54-/m1/s1
• InChIKey: BQGQPBHASZTHNJ-BKABGQQQSA-N
• XLogP: 0.61
• TPSA: 368.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.09
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 102035621) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1OC(O)C[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC2C[C@@H](OC(C)=O)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is BQGQPBHASZTHNJ-BKABGQQQSA-N. The full InChI is InChI=1S/C54H66O29/c1-25(55)67-22-38-44(35(71-27(3)57)19-41(63)77-38)82-54-50(76-32(8)62)48(74-30(6)60)46(40(80-54)24-70-52(66)34-17-13-10-14-18-34)81-42-20-36(72-28(4)58)45(39(78-42)23-68-26(2)56)83-53-49(75-31(7)61)47(73-29(5)59)43(64)37(79-53)21-69-51(65)33-15-11-9-12-16-33/h9-18,35-50,53-54,63-64H,19-24H2,1-8H3/t35-,36-,37-,38-,39-,40-,41?,42?,43-,44+,45+,46-,47+,48+,49-,50-,53-,54-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1179.09 g/mol, XLogP of 0.61, 22 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).