[(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate

C188H354N4O42P2 — CID 159317331

About [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate

[(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate (PubChem CID 159317331) has the molecular formula C188H354N4O42P2 and a molecular weight of 3404.83 g/mol. Its IUPAC name is [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate.

Molecular Properties

• Compound Name: [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate
• PubChem CID: 159317331
• Molecular Formula: C188H354N4O42P2
• Molecular Weight: 3404.83 g/mol
• Exact Mass: 3402.52
• IUPAC Name: [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate
• SMILES: CCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(C)C(NC(=O)C[C@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCC)OC(=O)CCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(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
• InChI: InChI=1S/C97H183N2O21P.C91H171N2O21P/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;1-8-14-20-26-32-38-40-46-52-58-64-81(99)109-75(62-56-50-44-36-30-24-18-12-5)68-80(98)93-86-90(113-84(102)69-76(63-57-51-45-37-31-25-19-13-6)110-82(100)65-59-53-47-41-39-33-27-21-15-9-2)88(114-115(104,105)106)77(70-94)111-91(86)107-71-78-87(103)89(112-83(101)67-74(96)61-55-49-43-35-29-23-17-11-4)85(72(7)108-78)92-79(97)66-73(95)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);72-78,85-91,94-96,103H,8-71H2,1-7H3,(H,92,97)(H,93,98)(H2,104,105,106)/t78?,79-,80-,81-,82-,83?,84?,91?,92?,93-,94-,95-,96-,97-;72?,73-,74-,75-,76-,77?,78?,85?,86?,87-,88-,89-,90-,91-/m11/s1
• InChIKey: LDHOXPPEJLUHIN-HRAVNADDSA-N
• XLogP: 42.32
• TPSA: 677.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 162
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3404.83
LogP ≤ 5	42.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

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 [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate?

The IUPAC name of [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate (CID 159317331) is [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate.

What is the SMILES notation for [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate?

The canonical SMILES for [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate is CCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(C)C(NC(=O)C[C@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCC)OC(=O)CCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(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.

What is the InChIKey of [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate?

The InChIKey is LDHOXPPEJLUHIN-HRAVNADDSA-N. The full InChI is InChI=1S/C97H183N2O21P.C91H171N2O21P/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;1-8-14-20-26-32-38-40-46-52-58-64-81(99)109-75(62-56-50-44-36-30-24-18-12-5)68-80(98)93-86-90(113-84(102)69-76(63-57-51-45-37-31-25-19-13-6)110-82(100)65-59-53-47-41-39-33-27-21-15-9-2)88(114-115(104,105)106)77(70-94)111-91(86)107-71-78-87(103)89(112-83(101)67-74(96)61-55-49-43-35-29-23-17-11-4)85(72(7)108-78)92-79(97)66-73(95)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);72-78,85-91,94-96,103H,8-71H2,1-7H3,(H,92,97)(H,93,98)(H2,104,105,106)/t78?,79-,80-,81-,82-,83?,84?,91?,92?,93-,94-,95-,96-,97-;72?,73-,74-,75-,76-,77?,78?,85?,86?,87-,88-,89-,90-,91-/m11/s1.

What are the key properties of [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate?

[(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate has a molecular weight of 3404.83 g/mol, XLogP of 42.32, 162 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-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;[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tridecanoyloxytridecanoyl]amino]-4-[(3R)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytridecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytridecanoate is sourced from PubChem (CID 159317331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).