azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate

C97H187N3O21P+ — CID 169425051

About azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate

azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 169425051) has the molecular formula C97H187N3O21P+ and a molecular weight of 1762.54 g/mol. Its IUPAC name is azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
• PubChem CID: 169425051
• Molecular Formula: C97H187N3O21P+
• Molecular Weight: 1762.54 g/mol
• Exact Mass: 1761.34
• IUPAC Name: azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@H](OCC2O[C@H](C)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.[NH4+]
• InChI: InChI=1S/C97H183N2O21P.H3N/c1-8-14-20-26-32-38-40-46-52-58-64-70-87(105)115-81(68-62-56-50-44-36-30-24-18-12-5)74-86(104)99-92-96(119-90(108)75-82(69-63-57-51-45-37-31-25-19-13-6)116-88(106)71-65-59-53-47-41-39-33-27-21-15-9-2)94(120-121(110,111)112)83(76-100)117-97(92)113-77-84-93(109)95(118-89(107)73-80(102)67-61-55-49-43-35-29-23-17-11-4)91(78(7)114-84)98-85(103)72-79(101)66-60-54-48-42-34-28-22-16-10-3;/h78-84,91-97,100-102,109H,8-77H2,1-7H3,(H,98,103)(H,99,104)(H2,110,111,112);1H3/p+1/t78-,79-,80-,81-,82-,83?,84?,91?,92?,93-,94-,95-,96-,97-;/m1./s1
• InChIKey: HISWENMYUVRBMP-DWKLHBSQSA-O
• XLogP: 22.71
• TPSA: 375.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 84
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.54
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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 azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate?

The IUPAC name of azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 169425051) is azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate.

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

The canonical SMILES for azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@H](OCC2O[C@H](C)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.[NH4+].

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

The InChIKey is HISWENMYUVRBMP-DWKLHBSQSA-O. The full InChI is InChI=1S/C97H183N2O21P.H3N/c1-8-14-20-26-32-38-40-46-52-58-64-70-87(105)115-81(68-62-56-50-44-36-30-24-18-12-5)74-86(104)99-92-96(119-90(108)75-82(69-63-57-51-45-37-31-25-19-13-6)116-88(106)71-65-59-53-47-41-39-33-27-21-15-9-2)94(120-121(110,111)112)83(76-100)117-97(92)113-77-84-93(109)95(118-89(107)73-80(102)67-61-55-49-43-35-29-23-17-11-4)91(78(7)114-84)98-85(103)72-79(101)66-60-54-48-42-34-28-22-16-10-3;/h78-84,91-97,100-102,109H,8-77H2,1-7H3,(H,98,103)(H,99,104)(H2,110,111,112);1H3/p+1/t78-,79-,80-,81-,82-,83?,84?,91?,92?,93-,94-,95-,96-,97-;/m1./s1.

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

azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1762.54 g/mol, XLogP of 22.71, 84 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [(3S,4R,6R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 169425051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).