[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

C128H126N4O33 — CID 162404224

About [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 162404224) has the molecular formula C128H126N4O33 and a molecular weight of 2248.41 g/mol. Its IUPAC name is [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 162404224
• Molecular Formula: C128H126N4O33
• Molecular Weight: 2248.41 g/mol
• Exact Mass: 2246.83
• IUPAC Name: [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C(O[C@H]3OC(COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3NC(C)=O)C2O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C128H126N4O33/c1-4-5-6-7-8-9-10-11-12-13-14-15-52-77-97(151-116(137)87-59-34-19-35-60-87)96(131-132-129)78-149-126-110(161-123(144)94-73-48-26-49-74-94)108(160-122(143)93-71-46-25-47-72-93)105(100(153-126)81-148-115(136)86-57-32-18-33-58-86)163-128-112(165-127-111(162-124(145)95-75-50-27-51-76-95)107(159-121(142)92-69-44-24-45-70-92)102(82(2)150-127)155-117(138)88-61-36-20-37-62-88)109(104(157-119(140)90-65-40-22-41-66-90)99(154-128)80-147-114(135)85-55-30-17-31-56-85)164-125-101(130-83(3)133)106(158-120(141)91-67-42-23-43-68-91)103(156-118(139)89-63-38-21-39-64-89)98(152-125)79-146-113(134)84-53-28-16-29-54-84/h16-77,82,96-112,125-128H,4-15,78-81H2,1-3H3,(H,130,133)/b77-52+/t82?,96-,97+,98?,99?,100?,101?,102+,103-,104-,105+,106?,107?,108?,109?,110?,111?,112?,125+,126+,127-,128-/m0/s1
• InChIKey: XCJSNWQYACONAR-PCRVDXFGSA-N
• XLogP: 20.12
• TPSA: 467.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 52
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.41
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (CID 162404224) is [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@@H]2OC(COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C(O[C@H]3OC(COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3NC(C)=O)C2O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)N=[N+]=[N-].

What is the InChIKey of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is XCJSNWQYACONAR-PCRVDXFGSA-N. The full InChI is InChI=1S/C128H126N4O33/c1-4-5-6-7-8-9-10-11-12-13-14-15-52-77-97(151-116(137)87-59-34-19-35-60-87)96(131-132-129)78-149-126-110(161-123(144)94-73-48-26-49-74-94)108(160-122(143)93-71-46-25-47-72-93)105(100(153-126)81-148-115(136)86-57-32-18-33-58-86)163-128-112(165-127-111(162-124(145)95-75-50-27-51-76-95)107(159-121(142)92-69-44-24-45-70-92)102(82(2)150-127)155-117(138)88-61-36-20-37-62-88)109(104(157-119(140)90-65-40-22-41-66-90)99(154-128)80-147-114(135)85-55-30-17-31-56-85)164-125-101(130-83(3)133)106(158-120(141)91-67-42-23-43-68-91)103(156-118(139)89-63-38-21-39-64-89)98(152-125)79-146-113(134)84-53-28-16-29-54-84/h16-77,82,96-112,125-128H,4-15,78-81H2,1-3H3,(H,130,133)/b77-52+/t82?,96-,97+,98?,99?,100?,101?,102+,103-,104-,105+,106?,107?,108?,109?,110?,111?,112?,125+,126+,127-,128-/m0/s1.

What are the key properties of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 2248.41 g/mol, XLogP of 20.12, 52 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 162404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).