[(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C92H175N2O17P — CID 90876726

About [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 90876726) has the molecular formula C92H175N2O17P and a molecular weight of 1612.38 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 90876726
• Molecular Formula: C92H175N2O17P
• Molecular Weight: 1612.38 g/mol
• Exact Mass: 1611.26
• IUPAC Name: [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCCC1(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C92H175N2O17P/c1-7-13-19-25-31-37-40-46-52-58-64-70-85(98)106-79(67-61-55-49-43-34-28-22-16-10-4)75-83(96)93-74-73-92(94-84(97)76-80(68-62-56-50-44-35-29-23-17-11-5)107-86(99)71-65-59-53-47-41-38-32-26-20-14-8-2)90(89(111-112(103,104)105)82(78-95)109-91(92)102)110-88(101)77-81(69-63-57-51-45-36-30-24-18-12-6)108-87(100)72-66-60-54-48-42-39-33-27-21-15-9-3/h79-82,89-91,95,102H,7-78H2,1-6H3,(H,93,96)(H,94,97)(H2,103,104,105)/t79-,80-,81-,82-,89-,90+,91-,92?/m1/s1
• InChIKey: YGBKBWLUZLGSOL-NCRCSKGNSA-N
• XLogP: 24.22
• TPSA: 279.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 83
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.38
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 90876726) is [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The canonical SMILES for [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCCC1(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The InChIKey is YGBKBWLUZLGSOL-NCRCSKGNSA-N. The full InChI is InChI=1S/C92H175N2O17P/c1-7-13-19-25-31-37-40-46-52-58-64-70-85(98)106-79(67-61-55-49-43-34-28-22-16-10-4)75-83(96)93-74-73-92(94-84(97)76-80(68-62-56-50-44-35-29-23-17-11-5)107-86(99)71-65-59-53-47-41-38-32-26-20-14-8-2)90(89(111-112(103,104)105)82(78-95)109-91(92)102)110-88(101)77-81(69-63-57-51-45-36-30-24-18-12-6)108-87(100)72-66-60-54-48-42-39-33-27-21-15-9-3/h79-82,89-91,95,102H,7-78H2,1-6H3,(H,93,96)(H,94,97)(H2,103,104,105)/t79-,80-,81-,82-,89-,90+,91-,92?/m1/s1.

What are the key properties of [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

[(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1612.38 g/mol, XLogP of 24.22, 83 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 90876726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).