[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

C54H53NO12 — CID 10418295

About [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10418295) has the molecular formula C54H53NO12 and a molecular weight of 908.01 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 10418295
• Molecular Formula: C54H53NO12
• Molecular Weight: 908.01 g/mol
• Exact Mass: 907.36
• IUPAC Name: [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C54H53NO12/c1-36-45(59-32-37-20-8-2-9-21-37)48(60-33-38-22-10-3-11-23-38)49(54(63-36)62-34-39-24-12-4-13-25-39)67-53-44(55)47(66-52(58)42-30-18-7-19-31-42)46(65-51(57)41-28-16-6-17-29-41)43(64-53)35-61-50(56)40-26-14-5-15-27-40/h2-31,36,43-49,53-54H,32-35,55H2,1H3/t36-,43+,44-,45-,46+,47+,48+,49+,53-,54+/m0/s1
• InChIKey: VISKWELHCDGVLB-ANWVQGAKSA-N
• XLogP: 7.86
• TPSA: 160.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.01
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 10418295) is [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is C[C@@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is VISKWELHCDGVLB-ANWVQGAKSA-N. The full InChI is InChI=1S/C54H53NO12/c1-36-45(59-32-37-20-8-2-9-21-37)48(60-33-38-22-10-3-11-23-38)49(54(63-36)62-34-39-24-12-4-13-25-39)67-53-44(55)47(66-52(58)42-30-18-7-19-31-42)46(65-51(57)41-28-16-6-17-29-41)43(64-53)35-61-50(56)40-26-14-5-15-27-40/h2-31,36,43-49,53-54H,32-35,55H2,1H3/t36-,43+,44-,45-,46+,47+,48+,49+,53-,54+/m0/s1.

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

[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 908.01 g/mol, XLogP of 7.86, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10418295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).