[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C82H128NO14PSi — CID 15549057

About [(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 15549057) has the molecular formula C82H128NO14PSi and a molecular weight of 1410.98 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 15549057
• Molecular Formula: C82H128NO14PSi
• Molecular Weight: 1410.98 g/mol
• Exact Mass: 1409.88
• IUPAC Name: [(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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](CO[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C82H128NO14PSi/c1-9-12-15-18-21-24-25-28-31-34-49-60-76(85)92-72(59-44-33-30-27-23-20-17-14-11-3)62-78(87)94-81-79(83-75(84)61-71(89-64-67-50-39-35-40-51-67)58-43-32-29-26-22-19-16-13-10-2)73(63-77(86)90-65-68-52-41-36-42-53-68)93-74(66-91-99(7,8)82(4,5)6)80(81)97-98(88,95-69-54-45-37-46-55-69)96-70-56-47-38-48-57-70/h35-42,45-48,50-57,71-74,79-81H,9-34,43-44,49,58-66H2,1-8H3,(H,83,84)/t71-,72-,73-,74-,79+,80-,81-/m1/s1
• InChIKey: PDEZZOJXXCJASF-DJKKGBALSA-N
• XLogP: 21.78
• TPSA: 180.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 55
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.98
LogP ≤ 5	21.78
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 15549057) is [(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-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](CO[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1.

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

The InChIKey is PDEZZOJXXCJASF-DJKKGBALSA-N. The full InChI is InChI=1S/C82H128NO14PSi/c1-9-12-15-18-21-24-25-28-31-34-49-60-76(85)92-72(59-44-33-30-27-23-20-17-14-11-3)62-78(87)94-81-79(83-75(84)61-71(89-64-67-50-39-35-40-51-67)58-43-32-29-26-22-19-16-13-10-2)73(63-77(86)90-65-68-52-41-36-42-53-68)93-74(66-91-99(7,8)82(4,5)6)80(81)97-98(88,95-69-54-45-37-46-55-69)96-70-56-47-38-48-57-70/h35-42,45-48,50-57,71-74,79-81H,9-34,43-44,49,58-66H2,1-8H3,(H,83,84)/t71-,72-,73-,74-,79+,80-,81-/m1/s1.

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

[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1410.98 g/mol, XLogP of 21.78, 55 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)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 15549057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).