[(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

C97H182NO22P — CID 118403930

About [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

[(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 118403930) has the molecular formula C97H182NO22P and a molecular weight of 1745.48 g/mol. Its IUPAC name is [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• PubChem CID: 118403930
• Molecular Formula: C97H182NO22P
• Molecular Weight: 1745.48 g/mol
• Exact Mass: 1744.29
• IUPAC Name: [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)CC1[C@H](OCC2O[C@H](O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C2O)OC(CO)C(OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C97H182NO22P/c1-7-13-19-25-31-37-39-45-51-57-63-69-87(104)114-81(67-61-55-49-43-35-29-23-17-11-5)71-80(102)72-83-93(118-90(107)75-82(68-62-56-50-44-36-30-24-18-12-6)115-88(105)70-64-58-52-46-40-38-32-26-20-14-8-2)94(120-121(110,111)112)84(76-99)117-97(83)113-77-85-92(108)95(119-89(106)74-79(101)66-60-54-48-42-34-28-22-16-10-4)91(96(109)116-85)98-86(103)73-78(100)65-59-53-47-41-33-27-21-15-9-3/h78-79,81-85,91-97,99-101,108-109H,7-77H2,1-6H3,(H,98,103)(H2,110,111,112)/t78-,79-,81-,82-,83?,84?,85?,91?,92?,93-,94?,95-,96+,97-/m1/s1
• InChIKey: GTQGZGJRTJDFNX-SHBNVCHUSA-N
• XLogP: 22.35
• TPSA: 346.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 85
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.48
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The IUPAC name of [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 118403930) is [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

What is the SMILES notation for [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The canonical SMILES for [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)CC1[C@H](OCC2O[C@H](O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C2O)OC(CO)C(OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

The InChIKey is GTQGZGJRTJDFNX-SHBNVCHUSA-N. The full InChI is InChI=1S/C97H182NO22P/c1-7-13-19-25-31-37-39-45-51-57-63-69-87(104)114-81(67-61-55-49-43-35-29-23-17-11-5)71-80(102)72-83-93(118-90(107)75-82(68-62-56-50-44-36-30-24-18-12-6)115-88(105)70-64-58-52-46-40-38-32-26-20-14-8-2)94(120-121(110,111)112)84(76-99)117-97(83)113-77-85-92(108)95(119-89(106)74-79(101)66-60-54-48-42-34-28-22-16-10-4)91(96(109)116-85)98-86(103)73-78(100)65-59-53-47-41-33-27-21-15-9-3/h78-79,81-85,91-97,99-101,108-109H,7-77H2,1-6H3,(H,98,103)(H2,110,111,112)/t78-,79-,81-,82-,83?,84?,85?,91?,92?,93-,94?,95-,96+,97-/m1/s1.

What are the key properties of [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?

[(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1745.48 g/mol, XLogP of 22.35, 85 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 118403930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).