[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C77H116NO14P — CID 101127311

About [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 101127311) has the molecular formula C77H116NO14P and a molecular weight of 1310.74 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 101127311
• Molecular Formula: C77H116NO14P
• Molecular Weight: 1310.74 g/mol
• Exact Mass: 1309.81
• IUPAC Name: [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCc2ccccc2)[C@@H](CC(=O)OCc2ccccc2)O[C@H](COC)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C77H116NO14P/c1-5-8-11-14-17-20-21-24-27-30-45-56-72(80)87-68(55-40-29-26-23-19-16-13-10-7-3)58-74(82)89-77-75(78-71(79)57-67(85-60-63-46-35-31-36-47-63)54-39-28-25-22-18-15-12-9-6-2)69(59-73(81)86-61-64-48-37-32-38-49-64)88-70(62-84-4)76(77)92-93(83,90-65-50-41-33-42-51-65)91-66-52-43-34-44-53-66/h31-38,41-44,46-53,67-70,75-77H,5-30,39-40,45,54-62H2,1-4H3,(H,78,79)/t67-,68-,69-,70-,75+,76-,77-/m1/s1
• InChIKey: PDBYADWLPXVIAG-MUSNGVQVSA-N
• XLogP: 19.40
• TPSA: 180.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 54
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.74
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 101127311) is [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCc2ccccc2)[C@@H](CC(=O)OCc2ccccc2)O[C@H](COC)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The InChIKey is PDBYADWLPXVIAG-MUSNGVQVSA-N. The full InChI is InChI=1S/C77H116NO14P/c1-5-8-11-14-17-20-21-24-27-30-45-56-72(80)87-68(55-40-29-26-23-19-16-13-10-7-3)58-74(82)89-77-75(78-71(79)57-67(85-60-63-46-35-31-36-47-63)54-39-28-25-22-18-15-12-9-6-2)69(59-73(81)86-61-64-48-37-32-38-49-64)88-70(62-84-4)76(77)92-93(83,90-65-50-41-33-42-51-65)91-66-52-43-34-44-53-66/h31-38,41-44,46-53,67-70,75-77H,5-30,39-40,45,54-62H2,1-4H3,(H,78,79)/t67-,68-,69-,70-,75+,76-,77-/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1310.74 g/mol, XLogP of 19.40, 54 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 101127311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).