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

C73H67NO25 — CID 44557509

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

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 44557509) has the molecular formula C73H67NO25 and a molecular weight of 1358.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 44557509
• Molecular Formula: C73H67NO25
• Molecular Weight: 1358.32 g/mol
• Exact Mass: 1357.40
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C73H67NO25/c1-42(75)85-39-52-55(88-43(2)76)58(61(64(74)90-52)89-44(3)77)99-73-63(97-71(84)51-37-23-10-24-38-51)60(95-69(82)49-33-19-8-20-34-49)57(54(92-73)41-87-66(79)46-27-13-5-14-28-46)98-72-62(96-70(83)50-35-21-9-22-36-50)59(94-68(81)48-31-17-7-18-32-48)56(93-67(80)47-29-15-6-16-30-47)53(91-72)40-86-65(78)45-25-11-4-12-26-45/h4-38,52-64,72-73H,39-41,74H2,1-3H3/t52-,53-,54-,55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,72+,73+/m1/s1
• InChIKey: JWBFVOIISZPKFI-FRJJMXFJSA-N
• XLogP: 7.16
• TPSA: 335.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.32
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 44557509) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(C)=O.

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

The InChIKey is JWBFVOIISZPKFI-FRJJMXFJSA-N. The full InChI is InChI=1S/C73H67NO25/c1-42(75)85-39-52-55(88-43(2)76)58(61(64(74)90-52)89-44(3)77)99-73-63(97-71(84)51-37-23-10-24-38-51)60(95-69(82)49-33-19-8-20-34-49)57(54(92-73)41-87-66(79)46-27-13-5-14-28-46)98-72-62(96-70(83)50-35-21-9-22-36-50)59(94-68(81)48-31-17-7-18-32-48)56(93-67(80)47-29-15-6-16-30-47)53(91-72)40-86-65(78)45-25-11-4-12-26-45/h4-38,52-64,72-73H,39-41,74H2,1-3H3/t52-,53-,54-,55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,72+,73+/m1/s1.

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

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1358.32 g/mol, XLogP of 7.16, 24 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 44557509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).